GENERAL INFO
Title:
triadimenol_RR_CONF26_octanol
Browse item:
https://iochem-bd.bsc.es:443/browse/handle/100/201135
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:
-1319.53934939
Eh
JOB
|
Energies
Energy
Value
Units
SCF Done:
-1319.53934939
Eh
Zero-point correction
0.308387
Eh
Thermal correction to Energy
0.327296
Eh
Thermal correction to Enthalpy
0.328240
Eh
Thermal correction to Gibbs Free Energy
0.259802
Eh
Sum of electronic and zero-point Energies
-1319.230962
Eh
Sum of electronic and thermal Energies
-1319.212053
Eh
Sum of electronic and thermal Enthalpies
-1319.211109
Eh
Sum of electronic and thermal Free Energies
-1319.279547
Eh
IR spectrum
Selected frequency:
.... select ....
Base
22.8450
28.0499
42.5870
56.3708
75.8961
96.6441
118.5837
130.1836
177.8638
196.8256
226.5132
242.8864
265.4295
281.8395
293.8105
308.9138
317.0113
332.6629
338.9361
378.2339
403.3354
408.3304
426.1974
439.8973
466.0882
482.4915
509.1386
551.5988
560.5248
637.1579
641.5101
655.3609
678.6382
713.6579
734.4451
775.8605
818.0297
825.9141
845.4094
862.7843
884.5232
907.0206
911.5613
943.8153
946.8482
958.0445
959.6753
971.0387
978.6036
981.1602
1013.3265
1026.4560
1034.1626
1042.6152
1057.6762
1089.4510
1111.9755
1126.4923
1149.3929
1185.5438
1212.4183
1214.3401
1223.9487
1231.9231
1247.1439
1266.8457
1297.0843
1312.3616
1316.9100
1317.8827
1357.1500
1364.6019
1382.7259
1399.9415
1404.5198
1422.7444
1426.6780
1429.0688
1449.8323
1466.3367
1478.7081
1481.8645
1485.0305
1501.5219
1502.9710
1511.2628
1511.6610
1536.7919
1619.0650
1623.4433
3015.2068
3019.7276
3032.0890
3052.2371
3077.5253
3081.1481
3084.5659
3088.8202
3099.9546
3109.7649
3110.5951
3185.0853
3194.0377
3202.3774
3206.9846
3250.3449
3263.8947
3647.2306
JOB
|
Energies
Energy
Value
Units
SCF Done:
-1319.53934939
Eh
Energy
Value
Units
HF
-1319.5393494
Eh
JOB
|
Energies
Energy
Value
Units
SCF Done:
-1319.53934939
Eh
Energy
Value
Units
HF
-1319.5393494
Eh
Final Excitation Energies
no.
Type
Energy (eV)
Wavelength (nm)
Osc.
s^2
Orbitals
JOB
|
Energies
Energy
Value
Units
SCF Done:
-1319.60161024
Eh
Energy
Value
Units
HF
-1319.6016102
Eh
Report data
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