GENERAL INFO
Title:
tetraconazole_CONF47_gas
Browse item:
https://iochem-bd.bsc.es:443/browse/handle/100/201587
Program:
Gaussian 16 EM64L-G16RevC.01
Author:
Pla Terrada, Paula
Formula:
C13H11Cl2F4N3O
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:
-2061.65399052
Eh
JOB
|
Energies
Energy
Value
Units
SCF Done:
-2061.65399052
Eh
Zero-point correction
0.236989
Eh
Thermal correction to Energy
0.257874
Eh
Thermal correction to Enthalpy
0.258818
Eh
Thermal correction to Gibbs Free Energy
0.182338
Eh
Sum of electronic and zero-point Energies
-2061.417001
Eh
Sum of electronic and thermal Energies
-2061.396117
Eh
Sum of electronic and thermal Enthalpies
-2061.395172
Eh
Sum of electronic and thermal Free Energies
-2061.471652
Eh
IR spectrum
Selected frequency:
.... select ....
Base
18.0160
23.5890
27.0206
32.4164
39.2248
51.8895
71.7685
81.9368
107.5409
119.7802
159.0189
168.9880
177.3989
192.8357
215.6417
246.2943
248.6922
298.6282
325.6943
343.9718
374.3923
383.0252
401.1174
421.0896
443.5981
474.7308
490.4498
546.0597
549.1469
567.7469
584.8336
596.5602
658.8951
669.8792
690.0935
709.5299
734.7341
739.3050
786.2239
819.3605
829.3238
846.7680
858.6760
885.0787
890.4833
902.0556
963.7400
972.0589
975.5776
987.1546
1029.1182
1051.3024
1064.1370
1075.3690
1099.0128
1103.0012
1121.6859
1123.5439
1165.3480
1175.8431
1188.1966
1200.8354
1228.8603
1247.4892
1277.1763
1278.4588
1295.2685
1307.0965
1319.5307
1334.5195
1360.3836
1362.9427
1370.2939
1381.2968
1401.2527
1414.2368
1423.1448
1440.0406
1466.9054
1493.6809
1506.2546
1510.8101
1538.1709
1593.7549
1627.4414
3076.9018
3082.5958
3092.8706
3104.0756
3128.5303
3155.6027
3191.0678
3209.4952
3214.6372
3244.0291
3248.0310
JOB
|
Energies
Energy
Value
Units
SCF Done:
-2061.65399052
Eh
Energy
Value
Units
HF
-2061.6539905
Eh
JOB
|
Energies
Energy
Value
Units
SCF Done:
-2061.65399052
Eh
Energy
Value
Units
HF
-2061.6539905
Eh
Final Excitation Energies
no.
Type
Energy (eV)
Wavelength (nm)
Osc.
s^2
Orbitals
JOB
|
Energies
Energy
Value
Units
SCF Done:
-2061.74056809
Eh
Energy
Value
Units
HF
-2061.7405681
Eh
Report data
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