GENERAL INFO
Title:
triadimenol_RS_CONF19_octanol
Browse item:
https://iochem-bd.bsc.es:443/browse/handle/100/201081
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:
-1319.53575708
Eh
JOB
|
Energies
Energy
Value
Units
SCF Done:
-1319.53575708
Eh
Zero-point correction
0.308162
Eh
Thermal correction to Energy
0.327270
Eh
Thermal correction to Enthalpy
0.328215
Eh
Thermal correction to Gibbs Free Energy
0.259866
Eh
Sum of electronic and zero-point Energies
-1319.227595
Eh
Sum of electronic and thermal Energies
-1319.208487
Eh
Sum of electronic and thermal Enthalpies
-1319.207543
Eh
Sum of electronic and thermal Free Energies
-1319.275891
Eh
IR spectrum
Selected frequency:
.... select ....
Base
22.4247
39.2665
47.1599
74.6495
85.6609
96.7894
102.6829
120.9962
195.9681
201.2274
222.7417
241.6080
262.0782
270.9665
273.9020
292.4016
302.1308
319.8057
329.7091
370.3507
386.8715
394.8559
408.9398
416.6719
425.9438
482.8909
515.0778
531.6466
555.6814
594.9557
643.4579
662.6535
679.1944
691.1773
712.7670
776.5855
811.5391
818.0207
838.0057
839.8274
882.4439
904.8282
919.5424
943.6292
950.2911
951.2374
953.3970
972.0337
974.5232
1014.4638
1021.0501
1031.1541
1037.2690
1062.4240
1065.9499
1077.9753
1098.0718
1142.9921
1144.4606
1197.7247
1207.2149
1212.1775
1215.6980
1236.1695
1239.2236
1261.3805
1267.7252
1297.1461
1320.8537
1336.0457
1340.2486
1362.6153
1385.8578
1399.2349
1400.7537
1403.9470
1426.0655
1430.6292
1439.4771
1468.2229
1476.0599
1483.0425
1490.3773
1501.9319
1506.1254
1518.0339
1518.7483
1530.7336
1619.0860
1629.4319
3016.0540
3023.1683
3027.4343
3032.7874
3078.0822
3082.1429
3085.5711
3095.5374
3100.7922
3102.1638
3128.5690
3188.5669
3197.2774
3203.8805
3217.7385
3249.8347
3266.3211
3842.3916
JOB
|
Energies
Energy
Value
Units
SCF Done:
-1319.53575708
Eh
Energy
Value
Units
HF
-1319.5357571
Eh
JOB
|
Energies
Energy
Value
Units
SCF Done:
-1319.53575708
Eh
Energy
Value
Units
HF
-1319.5357571
Eh
Final Excitation Energies
no.
Type
Energy (eV)
Wavelength (nm)
Osc.
s^2
Orbitals
JOB
|
Energies
Energy
Value
Units
SCF Done:
-1319.59825167
Eh
Energy
Value
Units
HF
-1319.5982517
Eh
Report data
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