GENERAL INFO
Title:
propiconazole_RR_CONF4_octanol
Browse item:
https://iochem-bd.bsc.es:443/browse/handle/100/202468
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:
-1817.27163483
Eh
JOB
|
Energies
Energy
Value
Units
SCF Done:
-1817.27163483
Eh
Zero-point correction
0.306628
Eh
Thermal correction to Energy
0.326909
Eh
Thermal correction to Enthalpy
0.327853
Eh
Thermal correction to Gibbs Free Energy
0.254816
Eh
Sum of electronic and zero-point Energies
-1816.965007
Eh
Sum of electronic and thermal Energies
-1816.944726
Eh
Sum of electronic and thermal Enthalpies
-1816.943782
Eh
Sum of electronic and thermal Free Energies
-1817.016819
Eh
IR spectrum
Selected frequency:
.... select ....
Base
17.9093
25.9966
40.8622
46.7014
58.0394
79.5522
96.8567
102.0447
130.7068
155.4554
164.9478
170.3808
174.0820
207.3598
237.0704
254.0401
277.8297
290.1177
332.7891
342.5003
354.1200
401.4661
410.2984
439.1933
464.4673
479.7230
507.3540
534.9546
567.7902
628.7247
665.1244
682.4160
691.2433
700.0700
737.6368
747.2703
764.0441
776.7351
811.6714
841.9551
859.0031
878.1648
884.1404
887.7677
901.3568
904.0831
920.1383
947.0759
989.6564
1001.2627
1003.6365
1017.4492
1029.9972
1033.1320
1050.1535
1062.4978
1086.5699
1089.8704
1117.4809
1137.9774
1141.4876
1165.0821
1173.1619
1180.2024
1202.9206
1226.5780
1238.4021
1246.8602
1271.9745
1287.7539
1291.3791
1300.8148
1307.8703
1329.9674
1333.0532
1356.7367
1368.6716
1381.0528
1389.5142
1393.2730
1405.3510
1409.3188
1413.7989
1462.0357
1475.4943
1479.0937
1485.2591
1486.1098
1494.7579
1499.7008
1513.9527
1532.6714
1593.1343
1619.6731
3006.4999
3013.0894
3022.1213
3030.3060
3034.3923
3051.7134
3068.4189
3076.7049
3078.7227
3104.6853
3127.5146
3170.9618
3200.0561
3212.4857
3213.7112
3248.8663
3263.9371
JOB
|
Energies
Energy
Value
Units
SCF Done:
-1817.27163483
Eh
Energy
Value
Units
HF
-1817.2716348
Eh
JOB
|
Energies
Energy
Value
Units
SCF Done:
-1817.27163483
Eh
Energy
Value
Units
HF
-1817.2716348
Eh
Final Excitation Energies
no.
Type
Energy (eV)
Wavelength (nm)
Osc.
s^2
Orbitals
JOB
|
Energies
Energy
Value
Units
SCF Done:
-1817.34257516
Eh
Energy
Value
Units
HF
-1817.3425752
Eh
Report data
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