GENERAL INFO
Title:
metconazole_cis_CONF34_octanol
Browse item:
https://iochem-bd.bsc.es:443/browse/handle/100/202925
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:
-1361.07650679
Eh
JOB
|
Energies
Energy
Value
Units
SCF Done:
-1361.07650679
Eh
Zero-point correction
0.368987
Eh
Thermal correction to Energy
0.389367
Eh
Thermal correction to Enthalpy
0.390311
Eh
Thermal correction to Gibbs Free Energy
0.318697
Eh
Sum of electronic and zero-point Energies
-1360.707520
Eh
Sum of electronic and thermal Energies
-1360.687140
Eh
Sum of electronic and thermal Enthalpies
-1360.686195
Eh
Sum of electronic and thermal Free Energies
-1360.757810
Eh
IR spectrum
Selected frequency:
.... select ....
Base
21.7696
33.1607
38.3153
59.7083
73.3155
81.6519
98.0471
124.8673
141.4190
161.6583
205.7807
240.6545
255.8340
274.7545
282.4796
290.5870
292.9892
303.5471
321.6543
344.5653
367.3369
391.6341
395.5658
408.1182
419.8082
426.2433
444.2188
486.3313
523.7428
542.2438
597.5028
644.3766
644.8869
656.1923
682.7304
691.8324
716.9545
736.8131
764.7105
787.1374
817.6555
833.7691
854.1751
872.0256
879.9656
883.8074
897.9692
899.4471
939.5604
948.2321
952.3167
963.1480
965.1250
982.8479
995.0880
1018.3558
1025.8531
1028.3786
1040.1614
1057.7648
1068.8564
1091.8708
1104.5860
1116.2077
1124.6614
1143.5611
1145.5832
1191.8543
1201.6479
1204.2938
1222.0104
1225.0477
1226.3387
1235.3950
1264.5043
1278.1996
1290.5829
1301.4735
1318.5344
1325.0792
1332.3479
1337.5276
1345.1076
1355.3700
1372.9070
1384.9335
1400.2252
1404.4525
1410.4055
1427.1209
1432.2816
1461.3332
1478.2470
1483.7491
1487.7811
1490.2925
1498.3500
1501.0046
1507.4372
1513.8184
1515.6010
1532.5808
1611.0248
1627.7009
3014.7223
3026.6507
3031.3549
3038.5418
3040.9173
3049.7349
3067.1550
3084.6578
3085.9667
3086.6722
3088.6261
3090.8121
3106.4961
3111.5124
3160.6595
3164.1952
3170.5279
3195.5059
3197.5880
3247.4397
3276.1525
3807.9249
JOB
|
Energies
Energy
Value
Units
SCF Done:
-1361.07650679
Eh
Energy
Value
Units
HF
-1361.0765068
Eh
JOB
|
Energies
Energy
Value
Units
SCF Done:
-1361.07650679
Eh
Energy
Value
Units
HF
-1361.0765068
Eh
Final Excitation Energies
no.
Type
Energy (eV)
Wavelength (nm)
Osc.
s^2
Orbitals
JOB
|
Energies
Energy
Value
Units
SCF Done:
-1361.13880982
Eh
Energy
Value
Units
HF
-1361.1388098
Eh
Report data
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