GENERAL INFO
Title:
isoflucypram_CONF132_octanol
Browse item:
https://iochem-bd.bsc.es:443/browse/handle/100/249268
Program:
Gaussian 16 EM64L-G16RevC.01
Author:
Pulgar Rubio, Antonio
Formula:
C19H21ClF3N3O
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:
-1736.28759996
Eh
Mulliken charges
Dipole moment (Debye)
Dipole moment
X
Y
Z
Total
-0.7715
2.5266
7.6958
8.1366
Quadrupole moment
XX
YY
ZZ
XY
XZ
YZ
-136.7578
-167.2620
-170.8547
-26.7994
-9.8153
-6.1341
JOB
|
Energies
Energy
Value
Units
SCF Done:
-1736.28759996
Eh
Zero-point correction
0.376254
Eh
Thermal correction to Energy
0.402898
Eh
Thermal correction to Enthalpy
0.403842
Eh
Thermal correction to Gibbs Free Energy
0.315898
Eh
Sum of electronic and zero-point Energies
-1735.911346
Eh
Sum of electronic and thermal Energies
-1735.884702
Eh
Sum of electronic and thermal Enthalpies
-1735.883758
Eh
Sum of electronic and thermal Free Energies
-1735.971702
Eh
IR spectrum
Selected frequency:
.... select ....
Base
11.3966
23.7931
25.9425
35.4851
48.7852
59.8885
69.1122
71.6554
74.4133
79.9396
100.2679
116.7385
124.7583
132.7555
150.6485
172.4564
180.6939
210.1204
212.1563
227.9015
247.0308
272.3798
277.2014
279.3338
293.2106
302.1344
313.0068
355.6610
374.5295
387.5971
404.2082
408.5881
429.2595
465.3084
467.6914
476.6018
512.3244
535.7163
562.6608
573.2367
581.6797
626.7712
634.6473
652.6871
675.6081
680.4172
722.3819
740.6423
752.0843
756.1536
783.7030
793.6041
834.2496
843.4187
857.6396
870.3030
902.5410
906.9167
934.4035
939.8048
946.9745
964.2465
971.1610
972.4902
973.2866
1008.0784
1050.5986
1056.6245
1076.7747
1078.9681
1085.4308
1091.0083
1101.8871
1124.0211
1133.8944
1135.3024
1145.1003
1154.3050
1176.6293
1189.3090
1200.3481
1203.5866
1238.8476
1244.6749
1260.9323
1296.6353
1297.2258
1307.1899
1331.7892
1342.9119
1354.6908
1370.2400
1382.6863
1394.3283
1397.1624
1410.3248
1415.8104
1432.7338
1436.5698
1442.3306
1451.8928
1464.0739
1469.5354
1471.5154
1477.2314
1484.2963
1487.1004
1491.7256
1492.8418
1503.0006
1516.0729
1523.3231
1552.6853
1601.5771
1609.8238
1630.1778
1641.6497
3014.8660
3021.7037
3044.6335
3061.1681
3077.7202
3078.6595
3085.4023
3087.7548
3090.4479
3119.6151
3123.3599
3124.1365
3129.2404
3138.7382
3141.3193
3162.4366
3185.8547
3201.1970
3208.4759
3215.7580
3221.9218
Mulliken charges
Dipole moment (Debye)
Dipole moment
X
Y
Z
Total
-0.7715
2.5266
7.6958
8.1366
Quadrupole moment
XX
YY
ZZ
XY
XZ
YZ
-136.7578
-167.2620
-170.8547
-26.7994
-9.8153
-6.1341
JOB
|
Energies
Energy
Value
Units
SCF Done:
-1736.28759996
Eh
Energy
Value
Units
HF
-1736.2876
Eh
Mulliken charges
Dipole moment (Debye)
Dipole moment
X
Y
Z
Total
-0.7715
2.5266
7.6958
8.1366
Quadrupole moment
XX
YY
ZZ
XY
XZ
YZ
-136.7578
-167.2620
-170.8547
-26.7994
-9.8153
-6.1341
JOB
|
Energies
Energy
Value
Units
SCF Done:
-1736.28759996
Eh
Energy
Value
Units
HF
-1736.2876
Eh
Mulliken charges
Dipole moment (Debye)
Dipole moment
X
Y
Z
Total
-0.7715
2.5266
7.6958
8.1366
Quadrupole moment
XX
YY
ZZ
XY
XZ
YZ
-136.7578
-167.2620
-170.8547
-26.7994
-9.8153
-6.1341
Final Excitation Energies
no.
Type
Energy (eV)
Wavelength (nm)
Osc.
s^2
Orbitals
JOB
|
Energies
Energy
Value
Units
SCF Done:
-1736.37584357
Eh
Energy
Value
Units
HF
-1736.3758436
Eh
Mulliken charges
Dipole moment (Debye)
Dipole moment
X
Y
Z
Total
-0.6566
2.4375
7.6108
8.0185
Quadrupole moment
XX
YY
ZZ
XY
XZ
YZ
-137.4565
-166.7639
-170.0766
-26.4428
-9.6975
-5.9868
Report data
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