GENERAL INFO
Title:
propiconazole_RR_CONF3_octanol
Browse item:
https://iochem-bd.bsc.es:443/browse/handle/100/202475
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
0.326908
Eh
Thermal correction to Enthalpy
0.327853
Eh
Thermal correction to Gibbs Free Energy
0.254818
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
-1817.016817
Eh
IR spectrum
Selected frequency:
.... select ....
Base
17.9157
26.0062
40.8657
46.7052
58.0680
79.5630
96.8658
102.0542
130.7113
155.4608
164.9462
170.3820
174.0834
207.3601
237.0733
254.0478
277.8318
290.1170
332.7916
342.4971
354.1197
401.4632
410.2997
439.1936
464.4653
479.7217
507.3518
534.9545
567.7913
628.7232
665.1264
682.4156
691.2445
700.0714
737.6367
747.2644
764.0488
776.7315
811.6716
841.9550
859.0111
878.1638
884.1520
887.7668
901.3667
904.0878
920.1390
947.0691
989.6552
1001.2665
1003.6322
1017.4438
1029.9886
1033.1278
1050.1554
1062.4957
1086.5644
1089.8699
1117.4778
1137.9797
1141.4809
1165.0806
1173.1603
1180.1971
1202.9142
1226.5772
1238.4047
1246.8590
1271.9749
1287.7525
1291.3800
1300.8157
1307.8728
1329.9689
1333.0536
1356.7404
1368.6755
1381.0534
1389.5166
1393.2781
1405.3525
1409.3227
1413.8023
1462.0336
1475.4962
1479.0871
1485.2593
1486.1109
1494.7598
1499.7030
1513.9613
1532.6697
1593.1371
1619.6777
3006.4885
3013.0799
3022.1172
3030.2943
3034.3834
3051.7102
3068.4137
3076.6962
3078.7079
3104.6708
3127.4940
3170.9515
3200.0562
3212.4871
3213.7122
3248.8665
3263.9450
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:
-1817.34257500
Eh
Energy
Value
Units
HF
-1817.342575
Eh
Report data
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