GENERAL INFO
Title:
imibenconazole_trans_CONF2_octanol
Browse item:
https://iochem-bd.bsc.es:443/browse/handle/100/203636
Program:
Gaussian 16 EM64L-G16RevC.01
Author:
Pla Terrada, Paula
Formula:
C17H13Cl3N4S
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:
-2653.81020501
Eh
JOB
|
Energies
Energy
Value
Units
SCF Done:
-2653.81020501
Eh
Zero-point correction
0.271357
Eh
Thermal correction to Energy
0.293737
Eh
Thermal correction to Enthalpy
0.294681
Eh
Thermal correction to Gibbs Free Energy
0.216157
Eh
Sum of electronic and zero-point Energies
-2653.538848
Eh
Sum of electronic and thermal Energies
-2653.516468
Eh
Sum of electronic and thermal Enthalpies
-2653.515524
Eh
Sum of electronic and thermal Free Energies
-2653.594048
Eh
IR spectrum
Selected frequency:
.... select ....
Base
15.4931
25.1003
34.4678
44.7515
51.6864
62.5830
79.2137
83.6529
102.4222
107.0702
119.2868
152.3149
176.4952
177.8896
203.9685
259.7202
260.8409
271.5637
302.8810
327.8997
336.8662
355.5862
374.0212
393.6101
397.6278
412.9991
420.6676
453.9978
471.8161
490.1198
511.3982
564.0119
574.2827
636.6600
644.9544
651.1235
658.6109
678.7141
688.0551
704.7110
722.5125
733.5406
745.6658
808.8479
822.1338
834.4386
838.8020
844.1743
864.4789
877.8342
879.6402
891.8495
908.9508
943.9223
957.1340
968.2770
969.6409
985.5221
1023.8446
1027.3262
1054.5531
1072.0829
1093.2646
1109.6944
1135.8066
1144.2358
1168.0665
1189.6378
1196.3079
1207.8473
1222.1135
1231.9398
1246.1257
1282.4845
1283.7048
1286.0474
1293.7258
1321.8789
1336.3681
1342.4050
1379.0907
1399.9707
1411.5077
1431.6705
1457.4067
1461.0417
1478.2731
1490.4380
1518.2468
1533.2088
1583.1676
1613.7647
1615.2266
1629.5815
1694.4367
3067.5283
3073.4896
3120.6800
3129.9011
3170.8215
3187.0223
3192.8538
3199.5097
3202.0276
3208.2981
3209.5571
3249.7718
3257.4827
JOB
|
Energies
Energy
Value
Units
SCF Done:
-2653.81020501
Eh
Energy
Value
Units
HF
-2653.810205
Eh
JOB
|
Energies
Energy
Value
Units
SCF Done:
-2653.81020501
Eh
Energy
Value
Units
HF
-2653.810205
Eh
Final Excitation Energies
no.
Type
Energy (eV)
Wavelength (nm)
Osc.
s^2
Orbitals
JOB
|
Energies
Energy
Value
Units
SCF Done:
-2653.89327689
Eh
Energy
Value
Units
HF
-2653.8932769
Eh
Report data
This HTML file