GENERAL INFO
Title:
tetraconazole_CONF90_gas
Browse item:
https://iochem-bd.bsc.es:443/browse/handle/100/201549
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:
-2061.65399056
Eh
JOB
|
Energies
Energy
Value
Units
SCF Done:
-2061.65399056
Eh
Zero-point correction
0.236989
Eh
Thermal correction to Energy
0.257873
Eh
Thermal correction to Enthalpy
0.258817
Eh
Thermal correction to Gibbs Free Energy
0.182344
Eh
Sum of electronic and zero-point Energies
-2061.417002
Eh
Sum of electronic and thermal Energies
-2061.396117
Eh
Sum of electronic and thermal Enthalpies
-2061.395173
Eh
Sum of electronic and thermal Free Energies
-2061.471647
Eh
IR spectrum
Selected frequency:
.... select ....
Base
18.0626
23.5954
27.0557
32.3852
39.3043
51.9422
71.7676
82.0058
107.5030
119.7674
159.0119
168.9720
177.4016
192.8387
215.6411
246.3003
248.6953
298.6264
325.6876
343.9602
374.4185
383.0201
401.1219
421.0882
443.5815
474.7317
490.4477
546.0452
549.1213
567.7303
584.8266
596.5418
658.9260
669.8747
690.0931
709.5128
734.7182
739.2875
786.2070
819.3314
829.2882
846.7598
858.6673
885.1092
890.4430
902.0329
963.7211
972.0289
975.5557
987.2248
1029.0830
1051.2535
1064.1250
1075.3321
1098.9650
1102.9878
1121.6552
1123.5615
1165.3291
1175.8368
1188.1432
1200.8067
1228.8426
1247.4719
1277.1894
1278.4630
1295.2696
1307.0631
1319.5074
1334.5328
1360.3714
1362.9356
1370.2830
1381.3107
1401.2110
1414.2527
1423.1490
1440.0296
1466.8106
1493.6621
1506.2575
1510.8264
1538.1703
1593.7742
1627.4647
3076.9796
3082.5847
3092.9237
3104.1798
3128.6401
3155.5593
3191.0967
3209.5007
3214.5831
3244.0735
3248.0738
JOB
|
Energies
Energy
Value
Units
SCF Done:
-2061.65399056
Eh
Energy
Value
Units
HF
-2061.6539906
Eh
JOB
|
Energies
Energy
Value
Units
SCF Done:
-2061.65399056
Eh
Energy
Value
Units
HF
-2061.6539906
Eh
Final Excitation Energies
no.
Type
Energy (eV)
Wavelength (nm)
Osc.
s^2
Orbitals
JOB
|
Energies
Energy
Value
Units
SCF Done:
-2061.74056774
Eh
Energy
Value
Units
HF
-2061.7405677
Eh
Report data
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