Propane ...
Propane IR // 계산치
----------- GAMESS Interface ------------
Model: PROPANE
GAMESS Job: Predict IR/Raman Spectrum RHF/3-21G
Cp = 13.990 cal/(mol K)
Cv = 12.003 cal/(mol K)
Enthalpy = 71.217 Kcal/Mol
Entropy = 62.408 cal/(mol K)
Frequencies = 0 0.01 119.19 131.24 279.66 453.65 538.79 552.49 921.94 952.68 1076.63 1111.16 1146.1 1336.89 1383.52 1497.46 1555.33 1609.21 1626.51 1675.93 1679.98 1684.12 1695.56 1697 2911.22 2921.99 2930.82 2936.1 2965.76 2967.25 2971.35 2984.1
Gibbs Free Energy = 52.610 Kcal/Mol
Harmonic Zero Point Energy = 0 Kcal/Mol
Internal Energy = 70.624 Kcal/Mol
IR Spectrum Species:
Transmittance (%) Wavenumbers
----------------- -----------
100.00 0.0000
100.00 0.0100
99.99 119.1900
100.00 131.2400
100.00 279.6600
99.90 453.6500
100.00 538.7900
100.00 552.4900
99.44 921.9400
96.26 952.6800
99.96 1076.6300
100.00 1111.1600
95.89 1146.1000
98.11 1336.8900
99.71 1383.5200
100.00 1497.4600
98.65 1555.3300
95.56 1609.2100
96.07 1626.5100
99.77 1675.9300
100.00 1679.9800
97.80 1684.1200
95.62 1695.5600
88.39 1697.0000
78.27 2911.2200
96.08 2921.9900
61.47 2930.8200
92.34 2936.1000
70.20 2965.7600
99.97 2967.2500
32.47 2971.3500
0.00 2984.1000
------------------------------------------
Methane IR
------------ GAMESS Interface ------------
Model: METHANE
GAMESS Job: Predict IR/Raman Spectrum RHF/3-21G
Cp = 8.194 cal/(mol K)
Cv = 6.207 cal/(mol K)
Enthalpy = 31.086 Kcal/Mol
Entropy = 49.479 cal/(mol K)
Frequencies = 0 502.08 502.5 503.02 1558.55 1558.79 1558.85 1746.5 1746.76 2925.63 2994.43 2995.58 2995.73
Gibbs Free Energy = 16.334 Kcal/Mol
Harmonic Zero Point Energy = 0 Kcal/Mol
Internal Energy = 30.494 Kcal/Mol
IR Spectrum Species:
Transmittance (%) Wavenumbers
----------------- -----------
100.00 0.0000
100.00 502.0800
100.00 502.5000
100.00 503.0200
50.78 1558.5500
50.75 1558.7900
50.72 1558.8500
100.00 1746.5000
100.00 1746.7600
99.99 2925.6300
0.00 2994.4300
0.07 2995.5800
0.11 2995.7300
------------------------------------------
Toluene IR
------------ GAMESS Interface ------------
Model: TOLUENE
GAMESS Job: Predict IR/Raman Spectrum RHF/3-21G
Cp = 21.169 cal/(mol K)
Cv = 19.182 cal/(mol K)
Enthalpy = 88.754 Kcal/Mol
Entropy = 72.580 cal/(mol K)
Frequencies = 0.01 88.97 106.88 132.66 278.38 407.07 490.97 505.02 580.92 582.98 713.55 834.87 850.88 968.84 1079.86 1085.5 1114.65 1132.91 1143.37 1161.41 1221.63 1246.15 1255.63 1266.29 1306.76 1347.05 1390.43 1532.09 1617.58 1626.17 1674.8 1679.18 1682.07 1726.03 1748.1 2937.78 2969.83 2982.47 3057.06 3063.69 3075.1 3083.99 3097.31
Gibbs Free Energy = 67.114 Kcal/Mol
Harmonic Zero Point Energy = 0 Kcal/Mol
Internal Energy = 88.161 Kcal/Mol
IR Spectrum Species:
Transmittance (%) Wavenumbers
----------------- -----------
100.00 0.0100
99.90 88.9700
99.98 106.8800
100.00 132.6600
97.78 278.3800
99.46 407.0700
99.88 490.9700
100.00 505.0200
99.35 580.9200
92.49 582.9800
99.94 713.5500
94.28 834.8700
99.93 850.8800
0.00 968.8400
99.67 1079.8600
100.00 1085.5000
99.46 1114.6500
99.11 1132.9100
99.76 1143.3700
98.08 1161.4100
100.00 1221.6300
99.33 1246.1500
98.36 1255.6300
92.23 1266.2900
99.98 1306.7600
99.03 1347.0500
99.72 1390.4300
99.41 1532.0900
97.99 1617.5800
94.97 1626.1700
80.34 1674.8000
87.81 1679.1800
93.96 1682.0700
98.55 1726.0300
93.74 1748.1000
72.52 2937.7800
73.21 2969.8300
79.63 2982.4700
97.64 3057.0600
99.82 3063.6900
77.18 3075.1000
54.34 3083.9900
89.83 3097.3100
------------------------------------------
MEK IR
------------ GAMESS Interface ------------
Model: MEK
GAMESS Job: Predict IR/Raman Spectrum RHF/3-21G
Cp = 19.970 cal/(mol K)
Cv = 17.983 cal/(mol K)
Enthalpy = 78.721 Kcal/Mol
Entropy = 71.088 cal/(mol K)
Frequencies = 0 0.01 0.03 49.11 75.7 97.82 252.48 293.3 448.9 488.23 533.32 623.52 631.05 822.74 953.15 1029.59 1124.83 1166.27 1256.2 1300.12 1307.34 1475.21 1539.86 1603.04 1627.79 1631.04 1660.11 1676.24 1683.59 1690.86 1934.62 2928.61 2939.45 2946.18 2950.63 2971.56 2987.05 2991.46 2993.5
Gibbs Free Energy = 57.526 Kcal/Mol
Harmonic Zero Point Energy = 0 Kcal/Mol
Internal Energy = 78.128 Kcal/Mol
IR Spectrum Species:
Transmittance (%) Wavenumbers
----------------- -----------
100.00 0.0000
100.00 0.0100
100.00 0.0300
93.44 49.1100
97.63 75.7000
99.61 97.8200
99.38 252.4800
93.56 293.3000
94.73 448.9000
99.67 488.2300
100.00 533.3200
99.59 623.5200
88.97 631.0500
99.95 822.7400
96.75 953.1500
87.62 1029.5900
77.76 1124.8300
93.41 1166.2700
85.33 1256.2000
37.33 1300.1200
99.38 1307.3400
99.71 1475.2100
86.22 1539.8600
81.53 1603.0400
83.50 1627.7900
95.28 1631.0400
84.21 1660.1100
94.96 1676.2400
92.57 1683.5900
94.73 1690.8600
0.00 1934.6200
85.67 2928.6100
82.78 2939.4500
95.63 2946.1800
98.33 2950.6300
72.15 2971.5600
69.55 2987.0500
79.94 2991.4600
92.65 2993.5000
------------------------------------------
