GENERAL INFO
Title:
propiconazole_RR_CONF33_octanol
Browse item:
https://iochem-bd.bsc.es:443/browse/handle/100/202472
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:
-1817.27177933
Eh
JOB
|
Energies
Energy
Value
Units
SCF Done:
-1817.27177933
Eh
Zero-point correction
0.306351
Eh
Thermal correction to Energy
0.326604
Eh
Thermal correction to Enthalpy
0.327548
Eh
Thermal correction to Gibbs Free Energy
0.254599
Eh
Sum of electronic and zero-point Energies
-1816.965428
Eh
Sum of electronic and thermal Energies
-1816.945175
Eh
Sum of electronic and thermal Enthalpies
-1816.944231
Eh
Sum of electronic and thermal Free Energies
-1817.017180
Eh
IR spectrum
Selected frequency:
.... select ....
Base
18.4313
20.3853
37.5312
43.7464
76.2904
81.5270
90.9338
115.6852
116.5197
156.6407
169.5597
174.1000
197.8263
200.6355
228.8317
260.6949
278.3140
300.9803
329.6897
346.9669
363.3501
399.2173
402.4002
412.4235
460.1835
497.8984
509.3700
517.5674
562.3506
625.3241
665.9969
680.7319
692.6079
733.5642
738.7106
744.8636
772.2426
780.8525
805.3491
836.3172
854.8148
874.3299
876.1461
881.7627
900.6174
904.6866
927.8332
944.2453
962.0500
986.1010
999.1601
1010.2471
1023.1072
1039.1493
1047.4474
1053.0901
1087.2458
1089.5633
1119.7960
1132.8869
1144.1674
1146.8397
1165.4023
1173.4313
1191.0021
1232.7471
1235.9053
1249.9665
1269.5633
1284.8912
1288.8660
1291.7140
1307.7691
1330.8194
1333.7860
1339.5988
1369.2529
1377.2034
1382.2016
1390.1601
1407.0781
1408.2852
1415.3502
1469.0694
1475.0288
1477.2449
1484.2263
1486.0759
1495.1880
1502.0431
1508.1786
1532.6144
1591.7095
1619.8470
3009.0796
3011.3386
3016.4051
3036.7296
3046.4137
3058.6862
3075.2877
3078.4275
3089.5261
3098.7690
3118.3934
3158.3457
3203.2232
3211.5865
3219.9380
3245.4328
3256.8880
JOB
|
Energies
Energy
Value
Units
SCF Done:
-1817.27177933
Eh
Energy
Value
Units
HF
-1817.2717793
Eh
JOB
|
Energies
Energy
Value
Units
SCF Done:
-1817.27177933
Eh
Energy
Value
Units
HF
-1817.2717793
Eh
Final Excitation Energies
no.
Type
Energy (eV)
Wavelength (nm)
Osc.
s^2
Orbitals
JOB
|
Energies
Energy
Value
Units
SCF Done:
-1817.34274952
Eh
Energy
Value
Units
HF
-1817.3427495
Eh
Report data
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