GENERAL INFO
Title:
propiconazole_RR_CONF85_octanol
Browse item:
https://iochem-bd.bsc.es:443/browse/handle/100/202439
Program:
Gaussian 16 EM64L-G16RevC.01
Author:
Pla Terrada, Paula
Formula:
C15H17Cl2N3O2
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:
-1817.27208213
Eh
JOB
|
Energies
Energy
Value
Units
SCF Done:
-1817.27208213
Eh
Zero-point correction
0.306327
Eh
Thermal correction to Energy
0.326703
Eh
Thermal correction to Enthalpy
0.327647
Eh
Thermal correction to Gibbs Free Energy
0.254520
Eh
Sum of electronic and zero-point Energies
-1816.965755
Eh
Sum of electronic and thermal Energies
-1816.945379
Eh
Sum of electronic and thermal Enthalpies
-1816.944435
Eh
Sum of electronic and thermal Free Energies
-1817.017562
Eh
IR spectrum
Selected frequency:
.... select ....
Base
18.4104
33.8018
37.1427
58.2820
63.0106
72.4529
92.7333
102.4788
133.7579
143.2008
152.7013
169.0699
176.9626
195.0910
241.0437
258.5831
276.9816
297.4227
312.0114
324.4486
374.2519
382.0891
401.5493
412.2058
461.9966
490.1167
504.0219
535.1958
574.2069
639.0730
656.6585
670.4987
679.1473
690.4034
716.7085
747.0086
761.2091
793.6136
815.6464
841.9025
865.4333
875.0984
883.3461
884.3155
894.6817
911.5924
925.5503
947.6594
978.0343
986.9343
995.9757
1023.4039
1028.5506
1036.4234
1057.2414
1064.7872
1071.4121
1103.9650
1117.0413
1140.8703
1150.2482
1164.5590
1168.8345
1182.1581
1206.2659
1224.3601
1230.3049
1244.1629
1271.1692
1287.7990
1288.8206
1304.6929
1307.7345
1329.9358
1336.3865
1352.6678
1369.5828
1390.4630
1394.4703
1397.8578
1405.5731
1409.3794
1425.6134
1459.0184
1474.5655
1477.9118
1485.6933
1486.8750
1492.8378
1498.3469
1501.8899
1532.0233
1591.1294
1619.0735
3008.9940
3013.2269
3016.2226
3020.2350
3027.8836
3034.0096
3064.0780
3076.6774
3079.2570
3109.6707
3133.7656
3166.7206
3203.9228
3212.3493
3219.4777
3247.2446
3266.5594
JOB
|
Energies
Energy
Value
Units
SCF Done:
-1817.27208213
Eh
Energy
Value
Units
HF
-1817.2720821
Eh
JOB
|
Energies
Energy
Value
Units
SCF Done:
-1817.27208213
Eh
Energy
Value
Units
HF
-1817.2720821
Eh
Final Excitation Energies
no.
Type
Energy (eV)
Wavelength (nm)
Osc.
s^2
Orbitals
JOB
|
Energies
Energy
Value
Units
SCF Done:
-1817.34298390
Eh
Energy
Value
Units
HF
-1817.3429839
Eh
Report data
This HTML file