GENERAL INFO
Title:
penconazole_CONF41_octanol
Browse item:
https://iochem-bd.bsc.es:443/browse/handle/100/202676
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:
-1589.34877844
Eh
JOB
|
Energies
Energy
Value
Units
SCF Done:
-1589.34877844
Eh
Zero-point correction
0.262993
Eh
Thermal correction to Energy
0.280131
Eh
Thermal correction to Enthalpy
0.281075
Eh
Thermal correction to Gibbs Free Energy
0.215405
Eh
Sum of electronic and zero-point Energies
-1589.085785
Eh
Sum of electronic and thermal Energies
-1589.068648
Eh
Sum of electronic and thermal Enthalpies
-1589.067704
Eh
Sum of electronic and thermal Free Energies
-1589.133373
Eh
IR spectrum
Selected frequency:
.... select ....
Base
30.3626
35.1672
44.5332
58.6046
61.6792
83.7947
116.7527
149.1917
153.2998
173.2255
200.4486
215.6743
253.0234
262.3984
288.7645
348.2775
369.8528
397.4257
399.4709
429.7559
462.2381
499.6473
546.9358
584.0332
655.7300
664.0882
691.7003
693.9019
728.1998
764.6081
778.5793
819.6302
838.9920
872.1001
876.0846
890.2869
902.1000
927.7320
931.1953
945.9273
976.7055
1010.8215
1034.2922
1053.0566
1058.4634
1083.6504
1116.4652
1126.3771
1131.2897
1142.7572
1172.5424
1199.3227
1222.0553
1228.1159
1252.2640
1280.5275
1293.8763
1298.4327
1318.2807
1333.5288
1339.7330
1359.1352
1368.7016
1384.5207
1399.6051
1404.9063
1408.2594
1428.9377
1476.8604
1483.4831
1486.1272
1489.6097
1492.4870
1501.1406
1501.8087
1530.7111
1591.5266
1620.1085
3008.1266
3011.3611
3028.9719
3039.2047
3052.5212
3070.6973
3076.5093
3079.0679
3082.7813
3143.0092
3177.9655
3205.7800
3213.4379
3247.1143
3258.2143
JOB
|
Energies
Energy
Value
Units
SCF Done:
-1589.34877844
Eh
Energy
Value
Units
HF
-1589.3487784
Eh
JOB
|
Energies
Energy
Value
Units
SCF Done:
-1589.34877844
Eh
Energy
Value
Units
HF
-1589.3487784
Eh
Final Excitation Energies
no.
Type
Energy (eV)
Wavelength (nm)
Osc.
s^2
Orbitals
JOB
|
Energies
Energy
Value
Units
SCF Done:
-1589.40365190
Eh
Energy
Value
Units
HF
-1589.4036519
Eh
Report data
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