GENERAL INFO
Title:
propiconazole_RR_CONF35_octanol
Browse item:
https://iochem-bd.bsc.es:443/browse/handle/100/202471
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:
-1817.27063324
Eh
JOB
|
Energies
Energy
Value
Units
SCF Done:
-1817.27063324
Eh
Zero-point correction
0.306273
Eh
Thermal correction to Energy
0.326613
Eh
Thermal correction to Enthalpy
0.327557
Eh
Thermal correction to Gibbs Free Energy
0.254689
Eh
Sum of electronic and zero-point Energies
-1816.964360
Eh
Sum of electronic and thermal Energies
-1816.944020
Eh
Sum of electronic and thermal Enthalpies
-1816.943076
Eh
Sum of electronic and thermal Free Energies
-1817.015944
Eh
IR spectrum
Selected frequency:
.... select ....
Base
24.6989
31.1889
35.0947
44.4864
56.4248
88.8391
89.7655
91.0132
128.9277
150.1918
165.3694
171.4836
197.7099
200.8781
241.8405
254.4755
267.0867
295.2792
307.3308
336.3480
346.2179
399.8043
405.9211
410.5777
461.2004
497.8205
510.8805
555.0457
563.1187
621.1044
664.2628
679.9983
690.4844
733.2109
742.7192
759.6099
772.3420
781.6818
806.2499
826.1304
839.2063
874.0961
878.8762
888.7676
890.2177
899.7964
920.5789
947.0837
967.5512
986.1455
1008.9581
1011.6682
1016.8551
1037.9566
1045.2146
1046.9863
1085.4382
1095.3536
1119.3821
1122.1355
1140.6839
1141.8608
1152.4638
1166.0045
1186.9898
1225.3347
1240.8820
1261.2724
1267.4759
1288.6811
1295.8749
1309.1482
1322.8049
1323.6232
1332.2697
1355.4498
1367.1042
1381.7334
1384.1460
1388.3775
1407.6342
1408.0089
1417.3968
1463.1933
1463.8265
1480.0662
1482.4728
1486.3847
1497.0948
1498.5796
1514.6224
1531.3874
1593.8137
1622.3084
3007.7278
3011.4259
3027.4951
3032.9088
3041.8297
3058.5967
3069.8396
3076.5876
3080.6940
3098.7527
3122.0432
3168.5876
3204.1483
3214.8170
3222.7436
3248.4564
3263.5905
JOB
|
Energies
Energy
Value
Units
SCF Done:
-1817.27063324
Eh
Energy
Value
Units
HF
-1817.2706332
Eh
JOB
|
Energies
Energy
Value
Units
SCF Done:
-1817.27063324
Eh
Energy
Value
Units
HF
-1817.2706332
Eh
Final Excitation Energies
no.
Type
Energy (eV)
Wavelength (nm)
Osc.
s^2
Orbitals
JOB
|
Energies
Energy
Value
Units
SCF Done:
-1817.34154128
Eh
Energy
Value
Units
HF
-1817.3415413
Eh
Report data
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