GENERAL INFO
Title:
triadimenol_RR_CONF18_octanol
Browse item:
https://iochem-bd.bsc.es:443/browse/handle/100/201140
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:
-1319.53676180
Eh
JOB
|
Energies
Energy
Value
Units
SCF Done:
-1319.53676180
Eh
Zero-point correction
0.307892
Eh
Thermal correction to Energy
0.327163
Eh
Thermal correction to Enthalpy
0.328108
Eh
Thermal correction to Gibbs Free Energy
0.258481
Eh
Sum of electronic and zero-point Energies
-1319.228870
Eh
Sum of electronic and thermal Energies
-1319.209598
Eh
Sum of electronic and thermal Enthalpies
-1319.208654
Eh
Sum of electronic and thermal Free Energies
-1319.278280
Eh
IR spectrum
Selected frequency:
.... select ....
Base
17.6419
27.3618
48.8758
61.0632
71.8157
78.1051
94.0311
119.4229
180.7773
215.2489
229.2343
244.1482
247.3509
266.8269
276.1249
296.5639
309.5329
314.6580
330.0202
354.5988
377.1499
396.9374
407.4942
425.4469
428.0644
481.0725
514.1742
530.6939
554.2910
601.4600
645.1800
669.8547
678.7798
691.6558
711.3378
760.4497
814.8703
818.4633
838.1907
840.1862
883.4035
901.3911
915.2754
941.0399
946.9000
949.8640
951.8796
969.1693
974.9711
1019.6194
1019.9874
1031.2187
1050.2155
1062.4354
1074.0261
1093.2436
1102.4770
1140.6549
1142.9678
1194.0926
1205.1575
1210.0650
1219.8818
1234.8896
1242.4703
1256.6811
1264.4448
1295.3903
1321.3228
1331.6865
1349.7355
1370.6551
1392.3200
1398.3300
1400.5137
1403.1974
1428.2080
1433.9919
1437.6555
1476.1108
1478.7600
1486.2978
1488.0292
1495.4362
1502.7634
1515.4075
1516.1267
1530.8794
1619.0379
1629.7386
3014.2611
3017.9666
3018.3973
3025.4738
3073.3320
3079.1579
3081.9627
3089.2337
3095.4046
3101.9584
3129.2023
3190.7657
3197.3822
3204.7532
3215.5127
3248.7116
3263.1814
3833.0107
JOB
|
Energies
Energy
Value
Units
SCF Done:
-1319.53676180
Eh
Energy
Value
Units
HF
-1319.5367618
Eh
JOB
|
Energies
Energy
Value
Units
SCF Done:
-1319.53676180
Eh
Energy
Value
Units
HF
-1319.5367618
Eh
Final Excitation Energies
no.
Type
Energy (eV)
Wavelength (nm)
Osc.
s^2
Orbitals
JOB
|
Energies
Energy
Value
Units
SCF Done:
-1319.59926519
Eh
Energy
Value
Units
HF
-1319.5992652
Eh
Report data
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