GENERAL INFO
Title:
penconazole_CONF5_octanol
Browse item:
https://iochem-bd.bsc.es:443/browse/handle/100/202674
Program:
Gaussian 16 EM64L-G16RevC.01
Author:
Pla Terrada, Paula
Formula:
C13H15Cl2N3
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:
-1589.35229205
Eh
JOB
|
Energies
Energy
Value
Units
SCF Done:
-1589.35229205
Eh
Zero-point correction
0.262713
Eh
Thermal correction to Energy
0.279889
Eh
Thermal correction to Enthalpy
0.280833
Eh
Thermal correction to Gibbs Free Energy
0.214779
Eh
Sum of electronic and zero-point Energies
-1589.089579
Eh
Sum of electronic and thermal Energies
-1589.072403
Eh
Sum of electronic and thermal Enthalpies
-1589.071459
Eh
Sum of electronic and thermal Free Energies
-1589.137513
Eh
IR spectrum
Selected frequency:
.... select ....
Base
21.5638
29.2683
45.1514
58.1239
66.1364
85.7648
105.8236
140.4241
167.1633
171.3808
194.7859
208.7247
255.4426
272.9672
297.1008
341.3654
384.4498
392.9329
399.5117
414.0060
455.5832
525.2063
547.9901
593.9487
641.1376
663.6650
691.0882
694.6780
734.4166
745.1971
766.2159
812.4554
837.0796
867.9358
878.4115
888.3171
897.8153
911.3319
945.4866
972.2583
977.7288
1019.0052
1025.5820
1052.4481
1057.3542
1067.9674
1113.9363
1124.6070
1131.9034
1141.8214
1169.8342
1188.9243
1219.2982
1226.1191
1250.5398
1279.0576
1295.8314
1298.5543
1306.3356
1327.7314
1334.8655
1349.7827
1376.5088
1392.1324
1397.4920
1399.9784
1408.6311
1417.6985
1475.5847
1476.8159
1485.5698
1486.9619
1489.8593
1499.8748
1503.5791
1529.9400
1594.3923
1623.0002
3008.2167
3011.9543
3015.2963
3032.8544
3051.7149
3073.2484
3077.3647
3079.4116
3092.2308
3132.7557
3176.4486
3205.6064
3212.9643
3247.2463
3260.7520
JOB
|
Energies
Energy
Value
Units
SCF Done:
-1589.35229205
Eh
Energy
Value
Units
HF
-1589.352292
Eh
JOB
|
Energies
Energy
Value
Units
SCF Done:
-1589.35229205
Eh
Energy
Value
Units
HF
-1589.352292
Eh
Final Excitation Energies
no.
Type
Energy (eV)
Wavelength (nm)
Osc.
s^2
Orbitals
JOB
|
Energies
Energy
Value
Units
SCF Done:
-1589.40728023
Eh
Energy
Value
Units
HF
-1589.4072802
Eh
Report data
This HTML file