GENERAL INFO
Title:
metconazole_cis_CONF58_water
Browse item:
https://iochem-bd.bsc.es:443/browse/handle/100/202893
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:
-1361.06884769
Eh
JOB
|
Energies
Energy
Value
Units
SCF Done:
-1361.06884769
Eh
Zero-point correction
0.369316
Eh
Thermal correction to Energy
0.389573
Eh
Thermal correction to Enthalpy
0.390517
Eh
Thermal correction to Gibbs Free Energy
0.318948
Eh
Sum of electronic and zero-point Energies
-1360.699532
Eh
Sum of electronic and thermal Energies
-1360.679275
Eh
Sum of electronic and thermal Enthalpies
-1360.678331
Eh
Sum of electronic and thermal Free Energies
-1360.749899
Eh
IR spectrum
Selected frequency:
.... select ....
Base
21.3505
29.9682
41.4435
51.7295
68.8332
87.6424
94.8917
119.7947
142.2742
156.9465
209.9917
238.2674
255.6421
266.9413
282.3798
284.0323
298.3290
326.5696
337.8257
375.8714
391.5840
397.1090
404.2502
419.5784
421.3678
443.1548
481.7117
488.4198
523.5751
543.8538
597.8948
644.0882
645.0930
656.9449
683.4952
690.6465
712.6051
732.7559
762.6587
783.3221
818.5346
837.3097
855.6220
871.0374
876.4026
886.6343
899.8885
907.6299
916.2017
938.5820
943.5079
964.5360
966.7964
987.3600
995.6011
1016.5453
1025.0879
1026.0614
1038.7960
1058.2132
1084.5493
1090.3612
1093.7220
1111.3431
1125.6934
1130.6584
1146.0942
1195.1596
1201.5403
1211.0326
1218.2893
1225.5072
1233.3270
1239.8441
1265.7043
1281.5556
1291.6026
1311.0911
1316.7182
1318.7710
1331.9878
1333.2139
1336.7093
1348.9209
1364.2584
1390.3147
1395.6666
1409.7184
1412.1395
1424.6046
1431.1302
1461.2655
1475.7473
1478.9223
1484.7972
1487.3781
1490.7736
1492.0137
1503.7893
1511.0436
1514.0692
1536.9698
1610.7268
1626.2939
3027.7347
3032.3748
3038.4495
3039.8514
3047.9690
3053.1820
3070.6425
3078.6405
3089.8180
3092.8453
3093.0989
3097.0584
3109.7009
3111.8378
3159.4370
3168.6898
3175.0024
3199.0588
3200.3080
3261.0838
3271.9305
3801.9952
JOB
|
Energies
Energy
Value
Units
SCF Done:
-1361.06884769
Eh
Energy
Value
Units
HF
-1361.0688477
Eh
JOB
|
Energies
Energy
Value
Units
SCF Done:
-1361.06884769
Eh
Energy
Value
Units
HF
-1361.0688477
Eh
Final Excitation Energies
no.
Type
Energy (eV)
Wavelength (nm)
Osc.
s^2
Orbitals
JOB
|
Energies
Energy
Value
Units
SCF Done:
-1361.13101893
Eh
Energy
Value
Units
HF
-1361.1310189
Eh
Report data
This HTML file