GENERAL INFO
Title:
triadimenol_RR_CONF47_octanol
Browse item:
https://iochem-bd.bsc.es:443/browse/handle/100/201124
Program:
Gaussian 16 EM64L-G16RevC.01
Author:
Pla Terrada, Paula
Formula:
C14H18ClN3O2
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:
-1319.53702299
Eh
JOB
|
Energies
Energy
Value
Units
SCF Done:
-1319.53702299
Eh
Zero-point correction
0.308571
Eh
Thermal correction to Energy
0.327504
Eh
Thermal correction to Enthalpy
0.328448
Eh
Thermal correction to Gibbs Free Energy
0.260036
Eh
Sum of electronic and zero-point Energies
-1319.228452
Eh
Sum of electronic and thermal Energies
-1319.209519
Eh
Sum of electronic and thermal Enthalpies
-1319.208575
Eh
Sum of electronic and thermal Free Energies
-1319.276987
Eh
IR spectrum
Selected frequency:
.... select ....
Base
18.3962
37.1942
50.5164
63.2700
69.2044
93.6189
106.7715
138.9972
193.1648
209.4534
230.3903
239.0887
262.1036
287.5329
292.3242
310.6130
321.9115
323.6439
332.7245
344.3876
374.8613
406.9079
424.2778
432.3975
457.5012
506.5317
513.5718
528.9186
569.0381
642.0835
644.8453
648.5897
683.4986
713.0846
718.9349
780.0858
811.6755
821.7062
836.4756
865.4428
891.0486
897.7895
915.7605
943.0248
946.0641
947.3711
955.1580
968.4336
972.4058
973.9116
1018.5818
1021.9309
1037.8971
1039.8367
1056.7731
1096.8390
1104.0219
1143.8332
1147.5143
1206.7326
1211.9095
1213.3723
1231.4283
1238.8181
1253.7116
1266.1173
1297.3628
1318.7756
1324.5201
1333.9006
1359.0273
1372.8086
1389.0776
1398.2773
1405.0634
1427.1513
1430.0461
1438.2415
1454.1386
1477.5927
1480.2679
1482.7376
1483.6875
1501.8082
1504.0330
1512.1201
1516.2448
1538.1654
1615.9029
1628.8835
3014.5998
3019.6022
3032.2202
3057.6531
3077.1164
3080.6775
3084.1133
3088.6819
3100.3554
3109.4567
3131.4035
3189.5486
3194.9365
3203.7438
3213.4565
3253.3150
3259.7277
3640.5826
JOB
|
Energies
Energy
Value
Units
SCF Done:
-1319.53702299
Eh
Energy
Value
Units
HF
-1319.537023
Eh
JOB
|
Energies
Energy
Value
Units
SCF Done:
-1319.53702299
Eh
Energy
Value
Units
HF
-1319.537023
Eh
Final Excitation Energies
no.
Type
Energy (eV)
Wavelength (nm)
Osc.
s^2
Orbitals
JOB
|
Energies
Energy
Value
Units
SCF Done:
-1319.59978160
Eh
Energy
Value
Units
HF
-1319.5997816
Eh
Report data
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