GENERAL INFO
Title:
metconazole_cis_CONF13_octanol
Browse item:
https://iochem-bd.bsc.es:443/browse/handle/100/202937
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:
-1361.07764458
Eh
JOB
|
Energies
Energy
Value
Units
SCF Done:
-1361.07764458
Eh
Zero-point correction
0.369561
Eh
Thermal correction to Energy
0.389545
Eh
Thermal correction to Enthalpy
0.390489
Eh
Thermal correction to Gibbs Free Energy
0.319467
Eh
Sum of electronic and zero-point Energies
-1360.708083
Eh
Sum of electronic and thermal Energies
-1360.688100
Eh
Sum of electronic and thermal Enthalpies
-1360.687155
Eh
Sum of electronic and thermal Free Energies
-1360.758177
Eh
IR spectrum
Selected frequency:
.... select ....
Base
22.4663
29.7979
37.6276
49.8256
63.2471
70.4952
117.7758
135.6561
158.1007
192.9610
215.9496
227.2528
257.1836
270.0790
279.8570
309.6021
316.6853
321.8507
354.4578
373.7094
385.0664
403.9888
411.4858
419.8579
432.8264
458.6975
498.1234
521.3889
550.3650
582.2781
588.9014
616.3826
644.9626
657.9582
674.3859
691.3264
702.9488
734.0376
764.6215
802.2356
821.3590
834.8646
854.9726
870.4097
881.2203
895.0340
905.2750
922.6705
932.1277
957.9065
960.9563
963.6400
979.2626
984.2264
992.5483
1007.9784
1025.1369
1025.7838
1032.2603
1040.0053
1082.7805
1091.4083
1108.2191
1118.2104
1128.3328
1143.6783
1149.4758
1187.8051
1203.4444
1213.3388
1214.0554
1227.0839
1231.6412
1242.8472
1260.4809
1274.6149
1295.0573
1317.5257
1324.2896
1330.7261
1334.9029
1342.6842
1350.4106
1361.3140
1368.4647
1377.4489
1387.9575
1403.7520
1415.2662
1425.2204
1432.5506
1476.8856
1480.7340
1482.7894
1486.0207
1488.5568
1494.4520
1504.5276
1505.0278
1512.0844
1515.6427
1532.3281
1610.7436
1627.5689
3014.6579
3018.8102
3031.4213
3040.0094
3043.6896
3047.9301
3067.9142
3076.9933
3081.7953
3083.3347
3088.4769
3089.4838
3096.6651
3113.0396
3143.8072
3165.7733
3170.6435
3195.0984
3196.3585
3250.5112
3257.8732
3647.9691
JOB
|
Energies
Energy
Value
Units
SCF Done:
-1361.07764458
Eh
Energy
Value
Units
HF
-1361.0776446
Eh
JOB
|
Energies
Energy
Value
Units
SCF Done:
-1361.07764458
Eh
Energy
Value
Units
HF
-1361.0776446
Eh
Final Excitation Energies
no.
Type
Energy (eV)
Wavelength (nm)
Osc.
s^2
Orbitals
JOB
|
Energies
Energy
Value
Units
SCF Done:
-1361.14014952
Eh
Energy
Value
Units
HF
-1361.1401495
Eh
Report data
This HTML file