GENERAL INFO
Title:
metconazole_cis_CONF24_octanol
Browse item:
https://iochem-bd.bsc.es:443/browse/handle/100/202931
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:
-1361.07878353
Eh
JOB
|
Energies
Energy
Value
Units
SCF Done:
-1361.07878353
Eh
Zero-point correction
0.369428
Eh
Thermal correction to Energy
0.389521
Eh
Thermal correction to Enthalpy
0.390465
Eh
Thermal correction to Gibbs Free Energy
0.319679
Eh
Sum of electronic and zero-point Energies
-1360.709356
Eh
Sum of electronic and thermal Energies
-1360.689263
Eh
Sum of electronic and thermal Enthalpies
-1360.688319
Eh
Sum of electronic and thermal Free Energies
-1360.759104
Eh
IR spectrum
Selected frequency:
.... select ....
Base
26.2034
31.3853
39.6131
68.6267
70.0812
80.8726
111.9728
125.1964
143.1199
157.0207
219.6493
239.2462
261.9709
276.8400
282.6588
294.0886
319.6899
325.6067
332.3895
359.1918
392.0797
396.3772
404.2299
419.5751
423.1261
446.6110
477.7346
496.5766
525.4690
549.5493
603.0342
644.5510
647.9466
656.5254
677.9031
691.7874
715.0513
735.4333
762.7607
787.8012
817.7801
834.7140
855.0989
874.1430
878.0892
882.0255
898.7664
903.3771
942.1752
945.7457
957.9619
964.1103
965.5337
983.8196
997.6557
1021.0200
1025.8978
1028.8352
1043.8680
1062.4104
1079.7715
1091.8189
1106.6559
1116.4584
1133.2352
1146.8246
1150.2784
1203.0050
1205.1804
1205.8138
1222.6511
1227.5953
1232.0704
1240.2759
1268.5419
1280.5666
1293.9613
1315.3994
1318.2627
1321.7362
1333.4897
1336.7996
1344.6453
1362.7437
1373.3913
1376.6891
1394.2743
1407.7482
1422.4443
1431.5433
1434.4550
1477.7515
1479.1299
1485.3150
1487.5775
1488.8307
1495.5419
1499.0526
1505.0464
1511.9048
1515.2317
1532.2268
1610.9180
1627.6331
3025.2311
3029.2683
3037.1705
3038.5352
3041.0789
3050.6435
3068.1329
3079.4755
3082.2723
3086.3792
3088.4898
3096.2288
3099.5075
3106.9656
3142.2110
3162.9731
3171.3420
3195.3496
3196.6624
3248.0364
3261.3086
3655.6210
JOB
|
Energies
Energy
Value
Units
SCF Done:
-1361.07878353
Eh
Energy
Value
Units
HF
-1361.0787835
Eh
JOB
|
Energies
Energy
Value
Units
SCF Done:
-1361.07878353
Eh
Energy
Value
Units
HF
-1361.0787835
Eh
Final Excitation Energies
no.
Type
Energy (eV)
Wavelength (nm)
Osc.
s^2
Orbitals
JOB
|
Energies
Energy
Value
Units
SCF Done:
-1361.14117298
Eh
Energy
Value
Units
HF
-1361.141173
Eh
Report data
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