GENERAL INFO
Title:
difenoconazole_RR_CONF84_octanol
Browse item:
https://iochem-bd.bsc.es:443/browse/handle/100/205025
Program:
Gaussian 16 EM64L-G16RevC.01
Author:
Pla Terrada, Paula
Formula:
C19H17Cl2N3O3
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:
-2044.97508602
Eh
JOB
|
Energies
Energy
Value
Units
SCF Done:
-2044.97508602
Eh
Zero-point correction
0.333678
Eh
Thermal correction to Energy
0.357067
Eh
Thermal correction to Enthalpy
0.358011
Eh
Thermal correction to Gibbs Free Energy
0.276898
Eh
Sum of electronic and zero-point Energies
-2044.641408
Eh
Sum of electronic and thermal Energies
-2044.618019
Eh
Sum of electronic and thermal Enthalpies
-2044.617075
Eh
Sum of electronic and thermal Free Energies
-2044.698188
Eh
IR spectrum
Selected frequency:
.... select ....
Base
13.9925
23.6402
30.8169
35.9007
39.6930
55.0009
63.6587
81.5181
100.2710
118.0278
136.0507
163.0057
174.4162
184.4378
185.6373
231.6705
252.0762
254.4588
270.0836
288.1030
319.3240
343.7805
358.2206
384.0053
400.0261
410.4190
427.1848
429.0402
462.2397
465.1835
482.5096
519.2459
531.4095
587.2148
608.0750
627.0091
643.2731
646.8845
667.5676
677.4351
691.6855
699.4643
719.7361
737.3355
749.7301
807.8904
819.0171
828.4688
839.6560
859.9466
866.5149
877.9431
881.9323
893.1389
899.6945
916.6496
927.9976
946.2039
964.4734
966.5716
980.9365
983.9660
987.8265
1022.3575
1026.2336
1035.9650
1057.2782
1067.4367
1088.0954
1092.9281
1124.5638
1141.0175
1141.9649
1163.0071
1164.8435
1177.9120
1182.8487
1206.2101
1210.9958
1226.0721
1234.4941
1240.2518
1254.4013
1287.5139
1290.4287
1311.2938
1314.9373
1320.0637
1333.8570
1349.1553
1370.2508
1387.7863
1396.8913
1403.4490
1421.0832
1424.0911
1428.4659
1459.0745
1472.8151
1475.4309
1485.5282
1499.8075
1501.4044
1511.7188
1531.6365
1599.2622
1618.6512
1622.6652
1638.2141
3017.5994
3030.0135
3030.7785
3099.8422
3106.3562
3106.5537
3129.1720
3164.1036
3191.8735
3193.6561
3201.4298
3205.3620
3205.5009
3207.3029
3213.8452
3246.2571
3264.4566
JOB
|
Energies
Energy
Value
Units
SCF Done:
-2044.97508602
Eh
Energy
Value
Units
HF
-2044.975086
Eh
JOB
|
Energies
Energy
Value
Units
SCF Done:
-2044.97508602
Eh
Energy
Value
Units
HF
-2044.975086
Eh
Final Excitation Energies
no.
Type
Energy (eV)
Wavelength (nm)
Osc.
s^2
Orbitals
JOB
|
Energies
Energy
Value
Units
SCF Done:
-2045.06373644
Eh
Energy
Value
Units
HF
-2045.0637364
Eh
Report data
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