GENERAL INFO
Title:
metconazole_cis_CONF2_octanol
Browse item:
https://iochem-bd.bsc.es:443/browse/handle/100/202935
Program:
Gaussian 16 EM64L-G16RevC.01
Author:
Pla Terrada, Paula
Formula:
C17H22ClN3O
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
Polarizable Continuum Model (PCM)
Model:
PCM
Atomic radii
SMD-Coulomb.
Solvent
n-Octanol
Eps= 9.862900
Eps(inf)= 2.043470
JOB
|
Energies
Energy
Value
Units
SCF Done:
-1361.07925667
Eh
JOB
|
Energies
Energy
Value
Units
SCF Done:
-1361.07925667
Eh
Zero-point correction
0.369390
Eh
Thermal correction to Energy
0.389339
Eh
Thermal correction to Enthalpy
0.390283
Eh
Thermal correction to Gibbs Free Energy
0.320212
Eh
Sum of electronic and zero-point Energies
-1360.709867
Eh
Sum of electronic and thermal Energies
-1360.689918
Eh
Sum of electronic and thermal Enthalpies
-1360.688973
Eh
Sum of electronic and thermal Free Energies
-1360.759045
Eh
IR spectrum
Selected frequency:
.... select ....
Base
20.0149
29.6631
47.8788
75.8112
84.8129
95.3548
115.4508
129.7511
155.0192
188.9991
217.6103
239.9648
262.9188
282.1585
289.7842
303.0829
318.1273
323.7270
329.4647
357.1715
385.3930
395.5065
407.8697
420.5930
432.6001
436.2359
468.9801
495.2785
518.5861
553.8488
596.3386
644.0634
647.9907
661.9213
676.0778
690.6645
696.8136
731.6643
741.7166
781.3384
821.4962
836.9122
848.4937
872.2531
879.5546
887.2246
905.6266
929.3359
941.0008
942.6578
958.3574
961.9653
968.3649
986.1385
993.4601
1008.3153
1026.4463
1029.6315
1037.0982
1057.0754
1079.0198
1091.7359
1096.3092
1113.4623
1133.0435
1148.4088
1150.9747
1197.4130
1204.2926
1210.4905
1218.4522
1225.7303
1229.4753
1238.6466
1266.2837
1276.6853
1293.8364
1309.8999
1318.3009
1320.3918
1330.0969
1339.0207
1345.5461
1349.8476
1372.0752
1375.8973
1386.6585
1408.1250
1416.2996
1428.4639
1433.6508
1473.3133
1478.8515
1480.1476
1484.6767
1490.5677
1495.9212
1501.3645
1504.9862
1515.6520
1516.1120
1531.1859
1610.7296
1628.0136
3024.3899
3026.0353
3029.2447
3034.3765
3039.6261
3048.8907
3065.4813
3083.5916
3084.0588
3086.6860
3092.5582
3098.8095
3104.1852
3109.9663
3155.2029
3163.8728
3177.3642
3195.1356
3196.8597
3250.6423
3262.2976
3652.4172
JOB
|
Energies
Energy
Value
Units
SCF Done:
-1361.07925667
Eh
Energy
Value
Units
HF
-1361.0792567
Eh
JOB
|
Energies
Energy
Value
Units
SCF Done:
-1361.07925667
Eh
Energy
Value
Units
HF
-1361.0792567
Eh
Final Excitation Energies
no.
Type
Energy (eV)
Wavelength (nm)
Osc.
s^2
Orbitals
JOB
|
Energies
Energy
Value
Units
SCF Done:
-1361.14147168
Eh
Energy
Value
Units
HF
-1361.1414717
Eh
Report data
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