GENERAL INFO
Title:
metconazole_cis_CONF1_octanol
Browse item:
https://iochem-bd.bsc.es:443/browse/handle/100/202939
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:
-1361.07908915
Eh
JOB
|
Energies
Energy
Value
Units
SCF Done:
-1361.07908915
Eh
Zero-point correction
0.369951
Eh
Thermal correction to Energy
0.389636
Eh
Thermal correction to Enthalpy
0.390580
Eh
Thermal correction to Gibbs Free Energy
0.322246
Eh
Sum of electronic and zero-point Energies
-1360.709138
Eh
Sum of electronic and thermal Energies
-1360.689454
Eh
Sum of electronic and thermal Enthalpies
-1360.688509
Eh
Sum of electronic and thermal Free Energies
-1360.756843
Eh
IR spectrum
Selected frequency:
.... select ....
Base
30.7881
45.4470
60.6649
78.7037
89.9745
95.3878
125.5738
129.9243
181.1342
207.9573
223.9714
230.5298
259.4451
272.1852
288.3720
297.0234
315.5447
335.7054
352.5632
361.5383
383.4515
390.0115
413.9808
417.1114
441.1522
446.5470
499.7043
519.8236
538.1090
567.9775
593.2774
616.0668
644.2320
655.3974
662.4475
684.5828
694.2599
730.2840
753.8949
804.4898
820.8543
836.6219
848.6688
871.9790
879.8595
903.2927
904.9849
915.8518
929.0161
960.6179
962.9613
965.0975
984.7093
985.1876
990.7506
1009.6981
1025.6429
1026.9842
1031.9504
1042.6394
1072.5662
1092.7915
1110.9294
1120.8615
1135.1848
1148.5879
1153.1451
1191.5105
1203.5904
1211.5779
1222.3487
1227.7852
1234.1343
1243.1826
1262.7037
1270.9842
1299.7495
1311.4120
1320.3035
1334.0861
1339.5444
1345.0017
1350.2169
1358.0030
1374.3626
1383.7348
1395.0070
1406.3427
1417.7293
1428.5549
1435.3843
1474.7816
1476.9382
1482.4723
1485.2211
1491.0291
1493.7923
1505.1760
1506.6362
1510.6737
1516.4295
1535.1646
1612.1596
1628.9091
3017.6568
3020.6007
3021.8761
3032.1056
3035.5026
3048.9286
3066.5452
3077.3034
3077.9097
3085.4287
3091.9280
3093.1609
3097.9931
3118.4847
3146.7033
3165.6395
3174.9131
3196.1088
3198.1042
3255.9109
3259.7071
3650.0936
JOB
|
Energies
Energy
Value
Units
SCF Done:
-1361.07908915
Eh
Energy
Value
Units
HF
-1361.0790891
Eh
JOB
|
Energies
Energy
Value
Units
SCF Done:
-1361.07908915
Eh
Energy
Value
Units
HF
-1361.0790891
Eh
Final Excitation Energies
no.
Type
Energy (eV)
Wavelength (nm)
Osc.
s^2
Orbitals
JOB
|
Energies
Energy
Value
Units
SCF Done:
-1361.14158469
Eh
Energy
Value
Units
HF
-1361.1415847
Eh
Report data
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