GENERAL INFO
Title:
propiconazole_RR_CONF49_octanol
Browse item:
https://iochem-bd.bsc.es:443/browse/handle/100/202461
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:
-1817.27196767
Eh
JOB
|
Energies
Energy
Value
Units
SCF Done:
-1817.27196767
Eh
Zero-point correction
0.306473
Eh
Thermal correction to Energy
0.326805
Eh
Thermal correction to Enthalpy
0.327749
Eh
Thermal correction to Gibbs Free Energy
0.254394
Eh
Sum of electronic and zero-point Energies
-1816.965494
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
-1817.017574
Eh
IR spectrum
Selected frequency:
.... select ....
Base
16.2321
28.3408
38.9469
45.2467
59.1129
66.7237
88.1454
111.8393
122.8102
150.2323
168.6884
172.3318
180.4741
204.0980
234.1499
253.7190
262.7098
301.3927
338.1993
348.6487
373.0126
377.7833
403.0523
413.9914
464.8371
485.3893
511.9372
528.1537
573.8206
644.8347
671.3845
680.3560
692.0590
714.5372
723.8116
744.7090
765.1924
791.7236
815.9098
840.2001
850.2426
879.3794
887.4293
890.8316
893.8269
902.1212
917.5390
944.3203
984.5434
990.8548
996.4192
1019.4997
1025.2697
1041.4773
1056.7166
1069.4182
1075.6065
1083.8758
1116.9036
1136.4002
1140.0206
1166.0049
1170.1045
1199.2318
1208.4148
1216.7987
1229.3174
1244.7616
1272.4749
1285.7797
1288.8832
1294.0910
1307.4980
1332.9567
1334.8379
1354.1867
1366.9170
1388.1561
1392.9011
1398.7844
1406.8914
1407.9824
1416.7055
1456.6580
1467.5403
1480.8102
1481.9398
1485.4165
1492.0394
1498.6556
1516.4807
1532.2951
1591.7294
1618.3009
3006.0255
3010.4954
3012.3780
3036.1213
3040.3987
3055.1852
3067.7950
3075.8481
3077.7391
3101.0883
3117.6059
3170.4471
3199.7410
3211.6781
3212.6825
3247.7262
3266.2421
JOB
|
Energies
Energy
Value
Units
SCF Done:
-1817.27196767
Eh
Energy
Value
Units
HF
-1817.2719677
Eh
JOB
|
Energies
Energy
Value
Units
SCF Done:
-1817.27196767
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:
-1817.34284303
Eh
Energy
Value
Units
HF
-1817.342843
Eh
Report data
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