GENERAL INFO
Title:
propiconazole_RR_CONF47_octanol
Browse item:
https://iochem-bd.bsc.es:443/browse/handle/100/202462
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:
-1817.27196768
Eh
JOB
|
Energies
Energy
Value
Units
SCF Done:
-1817.27196768
Eh
Zero-point correction
0.306473
Eh
Thermal correction to Energy
0.326804
Eh
Thermal correction to Enthalpy
0.327749
Eh
Thermal correction to Gibbs Free Energy
0.254392
Eh
Sum of electronic and zero-point Energies
-1816.965495
Eh
Sum of electronic and thermal Energies
-1816.945163
Eh
Sum of electronic and thermal Enthalpies
-1816.944219
Eh
Sum of electronic and thermal Free Energies
-1817.017576
Eh
IR spectrum
Selected frequency:
.... select ....
Base
16.2174
28.3020
38.9403
45.2654
59.0572
66.7345
88.1933
111.8336
122.8116
150.2353
168.6879
172.3349
180.5439
204.1135
234.1497
253.7185
262.7048
301.3976
338.1965
348.6495
373.0078
377.7634
403.0608
413.9781
464.8344
485.3834
511.9242
528.1572
573.8207
644.8339
671.3867
680.3586
692.0591
714.5327
723.7874
744.6951
765.1966
791.7283
815.9082
840.2089
850.2358
879.3273
887.4253
890.8570
893.8405
902.1070
917.5363
944.3467
984.5436
990.8551
996.4263
1019.4988
1025.2789
1041.4706
1056.7128
1069.4170
1075.6096
1083.8812
1116.9127
1136.3992
1140.0253
1166.0202
1170.1086
1199.2476
1208.4088
1216.7959
1229.3083
1244.7880
1272.4734
1285.7878
1288.8929
1294.0826
1307.4916
1332.9475
1334.8276
1354.1875
1366.9183
1388.1463
1392.8986
1398.7902
1406.8954
1407.9866
1416.6890
1456.6344
1467.5251
1480.8000
1481.9458
1485.4151
1492.0428
1498.6611
1516.5003
1532.2771
1591.7207
1618.3006
3006.0045
3010.4878
3012.3721
3036.1064
3040.3807
3055.1831
3067.7752
3075.8409
3077.7411
3101.0756
3117.6320
3170.4427
3199.7441
3211.6754
3212.6790
3247.7249
3266.2594
JOB
|
Energies
Energy
Value
Units
SCF Done:
-1817.27196768
Eh
Energy
Value
Units
HF
-1817.2719677
Eh
JOB
|
Energies
Energy
Value
Units
SCF Done:
-1817.27196768
Eh
Energy
Value
Units
HF
-1817.2719677
Eh
Final Excitation Energies
no.
Type
Energy (eV)
Wavelength (nm)
Osc.
s^2
Orbitals
JOB
|
Energies
Energy
Value
Units
SCF Done:
-1817.34284296
Eh
Energy
Value
Units
HF
-1817.342843
Eh
Report data
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