GENERAL INFO
Title:
fenarimol_CONF2_gas
Browse item:
https://iochem-bd.bsc.es:443/browse/handle/100/215346
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:
-1760.44952033
Eh
JOB
|
Energies
Energy
Value
Units
SCF Done:
-1760.44952033
Eh
Zero-point correction
0.251402
Eh
Thermal correction to Energy
0.269483
Eh
Thermal correction to Enthalpy
0.270428
Eh
Thermal correction to Gibbs Free Energy
0.203533
Eh
Sum of electronic and zero-point Energies
-1760.198119
Eh
Sum of electronic and thermal Energies
-1760.180037
Eh
Sum of electronic and thermal Enthalpies
-1760.179093
Eh
Sum of electronic and thermal Free Energies
-1760.245987
Eh
IR spectrum
Selected frequency:
.... select ....
Base
30.6560
38.4125
47.1064
54.8032
67.4517
82.1111
141.2968
151.6147
177.2110
202.8674
231.9713
245.0680
283.2995
309.4917
326.7209
342.8182
369.4172
376.1396
410.6423
417.8895
421.7359
447.0014
456.0649
472.2396
504.4311
534.0394
545.6445
595.9935
644.7720
645.7731
654.7350
698.4720
713.4175
744.3645
747.4661
751.7498
760.7968
772.2911
838.1209
846.0342
880.4800
897.9541
936.2226
949.1659
972.4189
976.0672
994.5020
1004.2648
1006.3268
1018.2519
1028.5578
1035.5890
1051.5066
1068.2949
1077.8273
1105.3798
1133.2316
1147.9722
1152.9571
1180.5377
1189.3315
1200.9175
1209.1506
1220.7362
1230.0000
1241.6738
1299.8227
1309.3694
1315.1073
1331.8675
1360.6271
1374.1448
1430.0207
1446.4833
1455.2046
1465.8567
1497.5163
1522.0089
1591.8237
1605.8138
1610.0024
1615.6146
1630.5312
1633.7368
3153.2678
3165.6260
3172.9105
3174.0858
3187.3908
3188.4577
3194.0998
3201.2979
3203.3695
3211.4999
3215.5209
3778.0171
JOB
|
Energies
Energy
Value
Units
SCF Done:
-1760.44952033
Eh
Energy
Value
Units
HF
-1760.4495203
Eh
JOB
|
Energies
Energy
Value
Units
SCF Done:
-1760.44952033
Eh
Energy
Value
Units
HF
-1760.4495203
Eh
Final Excitation Energies
no.
Type
Energy (eV)
Wavelength (nm)
Osc.
s^2
Orbitals
JOB
|
Energies
Energy
Value
Units
SCF Done:
-1760.51827029
Eh
Energy
Value
Units
HF
-1760.5182703
Eh
Report data
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