GENERAL INFO
Title:
metconazole_cis_CONF63_water
Browse item:
https://iochem-bd.bsc.es:443/browse/handle/100/202892
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
Water
Eps= 78.355300
Eps(inf)= 1.777849
JOB
|
Energies
Energy
Value
Units
SCF Done:
-1361.07130886
Eh
JOB
|
Energies
Energy
Value
Units
SCF Done:
-1361.07130886
Eh
Zero-point correction
0.369253
Eh
Thermal correction to Energy
0.389391
Eh
Thermal correction to Enthalpy
0.390335
Eh
Thermal correction to Gibbs Free Energy
0.320177
Eh
Sum of electronic and zero-point Energies
-1360.702056
Eh
Sum of electronic and thermal Energies
-1360.681918
Eh
Sum of electronic and thermal Enthalpies
-1360.680974
Eh
Sum of electronic and thermal Free Energies
-1360.751132
Eh
IR spectrum
Selected frequency:
.... select ....
Base
32.7089
45.7154
49.8351
62.3507
75.3997
85.8065
95.7666
134.0487
157.4276
179.3851
206.3737
226.6777
251.3565
261.4720
280.9132
297.4564
318.4724
323.6195
337.1954
348.1711
376.1869
393.0000
404.0282
409.8674
421.7956
429.9222
450.9832
487.7791
532.7308
552.5047
580.1309
644.6299
645.9988
657.3619
677.5003
692.7148
721.1103
730.1792
776.5695
781.5511
820.3165
837.5533
854.8318
866.1768
887.6881
893.8617
907.5026
914.1082
930.6062
940.0403
952.2653
966.6743
969.2073
988.8567
991.8405
1011.9624
1015.7108
1025.4430
1030.0350
1047.0705
1081.0400
1091.7526
1101.3386
1108.1487
1127.0381
1136.3589
1150.6778
1190.8795
1204.6713
1209.0856
1225.0998
1226.2490
1235.7202
1240.0216
1268.1765
1276.2925
1288.4865
1308.7484
1320.1922
1332.1543
1333.1750
1334.6247
1344.6468
1355.6121
1359.9259
1380.5755
1381.5231
1403.5625
1412.6105
1421.1345
1432.2591
1474.8731
1478.3401
1478.8203
1482.8488
1486.7017
1490.7172
1494.2053
1498.0171
1506.4317
1515.7803
1535.7984
1611.2296
1626.9780
3022.5294
3029.2723
3036.1746
3041.4674
3052.4853
3058.2971
3071.4779
3077.7195
3088.1372
3089.4701
3093.4233
3099.6723
3101.2424
3108.8314
3162.0531
3175.1939
3176.9086
3198.9976
3200.3717
3261.1182
3271.7823
3715.6750
JOB
|
Energies
Energy
Value
Units
SCF Done:
-1361.07130886
Eh
Energy
Value
Units
HF
-1361.0713089
Eh
JOB
|
Energies
Energy
Value
Units
SCF Done:
-1361.07130886
Eh
Energy
Value
Units
HF
-1361.0713089
Eh
Final Excitation Energies
no.
Type
Energy (eV)
Wavelength (nm)
Osc.
s^2
Orbitals
JOB
|
Energies
Energy
Value
Units
SCF Done:
-1361.13345580
Eh
Energy
Value
Units
HF
-1361.1334558
Eh
Report data
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