GENERAL INFO
Title:
fenarimol_CONF1_gas
Browse item:
https://iochem-bd.bsc.es:443/browse/handle/100/215348
Program:
Gaussian 16 EM64L-G16RevC.01
Author:
Pla Terrada, Paula
Formula:
C17H12Cl2N2O
Calculation type:
Geometry optimization Minimum
Method(s):
RB3LYP TD-FC - Grimme-D3
Temperature
298.150 K
Pressure
1.00000 atm
ATOM INFO
Atomic coordinates [Å]
(optimized)
MOLECULAR INFO
Charge / Multiplicity:
0 1
Full point group
Full point group
C1
NOp
1
JOB
|
Energies
Energy
Value
Units
SCF Done:
-1760.44969711
Eh
JOB
|
Energies
Energy
Value
Units
SCF Done:
-1760.44969711
Eh
Zero-point correction
0.251409
Eh
Thermal correction to Energy
0.269492
Eh
Thermal correction to Enthalpy
0.270436
Eh
Thermal correction to Gibbs Free Energy
0.203509
Eh
Sum of electronic and zero-point Energies
-1760.198288
Eh
Sum of electronic and thermal Energies
-1760.180205
Eh
Sum of electronic and thermal Enthalpies
-1760.179261
Eh
Sum of electronic and thermal Free Energies
-1760.246188
Eh
IR spectrum
Selected frequency:
.... select ....
Base
29.4163
34.7949
50.2154
55.6445
68.1955
83.7716
139.9979
146.3179
190.5434
202.5299
229.4779
250.2715
271.9180
292.5836
332.7809
356.2713
361.6975
385.8666
409.7110
417.9382
434.5099
441.9463
450.3595
478.2501
486.4304
534.5673
546.5196
597.5028
644.2271
645.1330
654.7921
697.7237
716.6139
742.6502
748.7255
749.4363
761.5767
771.5030
839.4063
846.2710
878.8358
912.1283
921.0712
956.6746
971.1532
975.9207
994.0825
1004.6858
1005.3675
1019.9067
1028.0963
1037.3506
1053.5327
1064.7101
1078.4732
1104.1195
1130.5130
1145.7216
1152.4864
1181.9196
1200.7302
1207.4389
1210.6830
1216.4762
1222.2880
1235.2855
1299.3654
1309.2550
1316.2587
1331.5633
1357.1241
1380.1950
1429.4839
1450.4342
1455.3187
1466.6984
1497.9519
1519.8206
1591.2920
1606.1806
1610.9948
1617.3156
1630.0378
1633.8853
3163.3658
3167.7906
3174.2678
3179.4195
3188.1938
3188.4412
3190.4510
3200.5981
3200.8266
3203.0342
3210.6994
3777.6288
JOB
|
Energies
Energy
Value
Units
SCF Done:
-1760.44969711
Eh
Energy
Value
Units
HF
-1760.4496971
Eh
JOB
|
Energies
Energy
Value
Units
SCF Done:
-1760.44969711
Eh
Energy
Value
Units
HF
-1760.4496971
Eh
Final Excitation Energies
no.
Type
Energy (eV)
Wavelength (nm)
Osc.
s^2
Orbitals
JOB
|
Energies
Energy
Value
Units
SCF Done:
-1760.51852876
Eh
Energy
Value
Units
HF
-1760.5185288
Eh
Report data
This HTML file