GENERAL INFO
Title:
metconazole_cis_CONF36_water
Browse item:
https://iochem-bd.bsc.es:443/browse/handle/100/202898
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:
-1361.06889903
Eh
JOB
|
Energies
Energy
Value
Units
SCF Done:
-1361.06889903
Eh
Zero-point correction
0.368927
Eh
Thermal correction to Energy
0.389329
Eh
Thermal correction to Enthalpy
0.390273
Eh
Thermal correction to Gibbs Free Energy
0.318531
Eh
Sum of electronic and zero-point Energies
-1360.699972
Eh
Sum of electronic and thermal Energies
-1360.679570
Eh
Sum of electronic and thermal Enthalpies
-1360.678626
Eh
Sum of electronic and thermal Free Energies
-1360.750368
Eh
IR spectrum
Selected frequency:
.... select ....
Base
21.0245
31.5140
37.8123
57.6194
67.2174
83.8862
103.2152
127.0632
143.6850
170.1053
205.0290
237.7376
255.7256
262.1204
276.8500
289.6912
293.4905
305.2157
323.6590
341.6478
369.4834
392.5971
395.7862
407.0134
419.9527
424.4794
446.0830
487.6732
524.3485
542.1632
596.3604
643.8998
644.4673
655.6234
681.8300
689.9474
716.6754
733.2797
764.7941
786.4420
817.8176
834.4659
854.3500
870.2348
880.2826
888.0880
898.5105
906.2442
919.8584
944.2750
949.3732
964.2185
968.6000
985.0500
993.2196
1017.1462
1025.1745
1026.6628
1039.1787
1057.5830
1066.6856
1090.3533
1103.0659
1115.0525
1123.4104
1128.4897
1143.5254
1190.4658
1200.5130
1202.2135
1222.0193
1225.5068
1233.8277
1234.2693
1263.7392
1276.7272
1287.5122
1298.2071
1318.2949
1322.5141
1329.9475
1335.2614
1343.7088
1349.6483
1369.5389
1385.3574
1398.7739
1405.8689
1411.0585
1423.7621
1431.2119
1461.5868
1475.3918
1480.1018
1484.6336
1488.4029
1494.9578
1498.2240
1506.2797
1510.0807
1514.3074
1537.6687
1610.6553
1626.2268
3019.4675
3028.7769
3033.4611
3040.0570
3045.2288
3052.0981
3069.5669
3087.5021
3088.8026
3090.3509
3091.5455
3093.3167
3109.9346
3112.8983
3166.2944
3169.3169
3174.8117
3198.8007
3201.0720
3260.7386
3287.8241
3801.7510
JOB
|
Energies
Energy
Value
Units
SCF Done:
-1361.06889903
Eh
Energy
Value
Units
HF
-1361.068899
Eh
JOB
|
Energies
Energy
Value
Units
SCF Done:
-1361.06889903
Eh
Energy
Value
Units
HF
-1361.068899
Eh
Final Excitation Energies
no.
Type
Energy (eV)
Wavelength (nm)
Osc.
s^2
Orbitals
JOB
|
Energies
Energy
Value
Units
SCF Done:
-1361.13093077
Eh
Energy
Value
Units
HF
-1361.1309308
Eh
Report data
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