GENERAL INFO
Title:
propiconazole_RR_CONF76_octanol
Browse item:
https://iochem-bd.bsc.es:443/browse/handle/100/202447
Program:
Gaussian 16 EM64L-G16RevC.01
Author:
Pla Terrada, Paula
Formula:
C15H17Cl2N3O2
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:
-1817.27044937
Eh
JOB
|
Energies
Energy
Value
Units
SCF Done:
-1817.27044937
Eh
Zero-point correction
0.306605
Eh
Thermal correction to Energy
0.326766
Eh
Thermal correction to Enthalpy
0.327710
Eh
Thermal correction to Gibbs Free Energy
0.255540
Eh
Sum of electronic and zero-point Energies
-1816.963844
Eh
Sum of electronic and thermal Energies
-1816.943684
Eh
Sum of electronic and thermal Enthalpies
-1816.942739
Eh
Sum of electronic and thermal Free Energies
-1817.014909
Eh
IR spectrum
Selected frequency:
.... select ....
Base
17.2775
34.5723
43.8810
51.2171
76.0759
79.2530
99.7992
118.0517
141.7712
152.4445
167.4259
176.0440
181.6569
203.1275
242.8172
259.8192
269.2407
299.0037
324.8177
336.9175
345.3041
402.5141
416.4191
448.4327
465.9005
467.2621
502.7473
515.7102
564.7150
625.2391
666.3431
680.4377
691.9884
730.5311
743.1841
748.1067
773.1543
777.2417
805.8881
838.2411
860.9442
878.8745
881.9492
886.9447
904.5133
912.4406
925.8574
944.8094
969.7760
985.3577
1003.0377
1011.8500
1019.8147
1037.4690
1044.7082
1057.9203
1084.8790
1089.9878
1118.7849
1126.0468
1140.5905
1145.8818
1165.5127
1172.0451
1191.9176
1233.9940
1241.2719
1255.2232
1264.3733
1285.8775
1291.0636
1296.5433
1308.2798
1326.3969
1338.0083
1347.8667
1374.6888
1382.0277
1384.9495
1389.6810
1405.8161
1408.5090
1410.2923
1467.2857
1473.9670
1478.0281
1484.3449
1487.0482
1495.2023
1499.1505
1508.4261
1534.4648
1592.0855
1620.3788
3007.9727
3013.0120
3022.4060
3033.4422
3036.0298
3060.4474
3075.4485
3078.0745
3083.4545
3103.7458
3127.4756
3164.6144
3203.5694
3213.0429
3220.9342
3247.2654
3261.4474
JOB
|
Energies
Energy
Value
Units
SCF Done:
-1817.27044937
Eh
Energy
Value
Units
HF
-1817.2704494
Eh
JOB
|
Energies
Energy
Value
Units
SCF Done:
-1817.27044937
Eh
Energy
Value
Units
HF
-1817.2704494
Eh
Final Excitation Energies
no.
Type
Energy (eV)
Wavelength (nm)
Osc.
s^2
Orbitals
JOB
|
Energies
Energy
Value
Units
SCF Done:
-1817.34149377
Eh
Energy
Value
Units
HF
-1817.3414938
Eh
Report data
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