GENERAL INFO
Title:
triticonazole_Z_CONF3_octanol
Browse item:
https://iochem-bd.bsc.es:443/browse/handle/100/200976
Program:
Gaussian 16 EM64L-G16RevC.01
Author:
Pla Terrada, Paula
Formula:
C17H20ClN3O
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:
-1359.85235882
Eh
JOB
|
Energies
Energy
Value
Units
SCF Done:
-1359.85235882
Eh
Zero-point correction
0.345627
Eh
Thermal correction to Energy
0.364489
Eh
Thermal correction to Enthalpy
0.365433
Eh
Thermal correction to Gibbs Free Energy
0.298586
Eh
Sum of electronic and zero-point Energies
-1359.506732
Eh
Sum of electronic and thermal Energies
-1359.487870
Eh
Sum of electronic and thermal Enthalpies
-1359.486926
Eh
Sum of electronic and thermal Free Energies
-1359.553772
Eh
IR spectrum
Selected frequency:
.... select ....
Base
-16.2210
29.7813
53.4975
64.4717
80.5244
93.5298
112.4939
139.1402
169.9637
191.5445
197.4961
225.6445
240.4843
247.2771
267.5935
309.9209
328.6331
341.0481
347.1113
355.8793
378.9880
399.8968
418.8585
425.0832
433.6444
478.9536
525.8340
533.5227
557.6451
593.2297
608.8225
625.7460
648.3915
662.5278
684.7447
692.7796
725.3944
734.4398
769.5387
801.3176
826.8491
827.6925
835.2548
874.4297
881.9116
900.6245
904.5071
917.6996
936.0400
956.7466
963.4989
965.2341
981.7383
987.5764
1006.1525
1013.9051
1020.4314
1021.4623
1033.1770
1051.5510
1093.6787
1098.1778
1134.3067
1142.4080
1149.4157
1155.7440
1197.9410
1214.5041
1217.6483
1231.0774
1240.4462
1247.2027
1251.3959
1273.3387
1295.9968
1310.8684
1316.2367
1333.8517
1339.1214
1343.7050
1371.5496
1380.7401
1403.2964
1410.3992
1411.3602
1423.1826
1445.2843
1464.2977
1479.7783
1484.6181
1485.3746
1490.3030
1500.2076
1506.9749
1509.3856
1520.1920
1532.3814
1597.5847
1624.9052
1704.4236
3020.9237
3023.9113
3028.2649
3041.0628
3054.4476
3080.4750
3084.9151
3089.0635
3089.5870
3095.9497
3105.1363
3133.4309
3154.8969
3172.3877
3192.8117
3199.4330
3239.4241
3250.8004
3260.6517
3659.8523
JOB
|
Energies
Energy
Value
Units
SCF Done:
-1359.85235882
Eh
Energy
Value
Units
HF
-1359.8523588
Eh
JOB
|
Energies
Energy
Value
Units
SCF Done:
-1359.85235882
Eh
Energy
Value
Units
HF
-1359.8523588
Eh
Final Excitation Energies
no.
Type
Energy (eV)
Wavelength (nm)
Osc.
s^2
Orbitals
JOB
|
Energies
Energy
Value
Units
SCF Done:
-1359.91615845
Eh
Energy
Value
Units
HF
-1359.9161585
Eh
Report data
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