GENERAL INFO
Title:
benomyl_CONF7_octanol
Browse item:
https://iochem-bd.bsc.es:443/browse/handle/100/251639
Program:
Gaussian 16 EM64L-G16RevC.01
Author:
Pla Terrada, Paula
Formula:
C14H18N4O3
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:
-989.421315243
Eh
Mulliken charges
Dipole moment (Debye)
Dipole moment
X
Y
Z
Total
-0.1293
2.4782
0.3810
2.5107
Quadrupole moment
XX
YY
ZZ
XY
XZ
YZ
-100.8638
-127.9905
-126.5373
-1.5203
-5.8555
0.0722
JOB
|
Energies
Energy
Value
Units
SCF Done:
-989.421315242
Eh
Zero-point correction
0.317122
Eh
Thermal correction to Energy
0.337144
Eh
Thermal correction to Enthalpy
0.338088
Eh
Thermal correction to Gibbs Free Energy
0.265987
Eh
Sum of electronic and zero-point Energies
-989.104193
Eh
Sum of electronic and thermal Energies
-989.084172
Eh
Sum of electronic and thermal Enthalpies
-989.083227
Eh
Sum of electronic and thermal Free Energies
-989.155328
Eh
IR spectrum
Selected frequency:
.... select ....
Base
13.4686
28.2348
47.9388
56.6292
67.4217
78.3428
87.1606
94.7068
125.6671
136.9552
163.0715
182.0129
215.2118
248.4597
250.9553
262.5035
274.0929
299.6622
307.8128
326.8025
352.6551
392.2293
412.3022
419.1005
433.8065
531.5290
553.1407
575.4293
592.8298
633.0375
650.6596
699.3254
731.0477
735.9550
745.1410
752.4745
758.6853
765.0661
776.9501
798.5956
801.4382
854.0881
866.1310
866.7884
895.2451
938.9483
953.3241
958.8132
984.4834
993.9462
994.8204
1036.0427
1045.4299
1065.8088
1102.1790
1124.1649
1133.9549
1149.5965
1169.4524
1172.5861
1178.6131
1208.9544
1213.1137
1230.8842
1261.5972
1273.6913
1284.9922
1295.9051
1315.3204
1329.3748
1346.6580
1353.8954
1390.6392
1394.0599
1400.6955
1408.2891
1411.9461
1469.5066
1474.5160
1478.2512
1480.2283
1482.4188
1484.9725
1486.8030
1492.8898
1497.8829
1508.3552
1583.6695
1613.1166
1636.6105
1646.9614
1660.4109
1716.3047
3004.0636
3010.4642
3014.1659
3030.8145
3045.9251
3049.8276
3062.7012
3072.6769
3075.6690
3107.4056
3122.4833
3153.6041
3176.0708
3188.9359
3200.0026
3253.5664
3376.3609
3560.0190
Mulliken charges
Dipole moment (Debye)
Dipole moment
X
Y
Z
Total
-0.1293
2.4782
0.3810
2.5107
Quadrupole moment
XX
YY
ZZ
XY
XZ
YZ
-100.8637
-127.9905
-126.5373
-1.5204
-5.8555
0.0722
JOB
|
Energies
Energy
Value
Units
SCF Done:
-989.421315243
Eh
Energy
Value
Units
HF
-989.4213152
Eh
Mulliken charges
Dipole moment (Debye)
Dipole moment
X
Y
Z
Total
-0.1293
2.4782
0.3810
2.5107
Quadrupole moment
XX
YY
ZZ
XY
XZ
YZ
-100.8638
-127.9905
-126.5373
-1.5203
-5.8555
0.0722
JOB
|
Energies
Energy
Value
Units
SCF Done:
-989.421315243
Eh
Energy
Value
Units
HF
-989.4213152
Eh
Mulliken charges
Dipole moment (Debye)
Dipole moment
X
Y
Z
Total
-0.1293
2.4782
0.3810
2.5107
Quadrupole moment
XX
YY
ZZ
XY
XZ
YZ
-100.8638
-127.9905
-126.5373
-1.5203
-5.8555
0.0722
Final Excitation Energies
no.
Type
Energy (eV)
Wavelength (nm)
Osc.
s^2
Orbitals
JOB
|
Energies
Energy
Value
Units
SCF Done:
-989.490011618
Eh
Energy
Value
Units
HF
-989.4900116
Eh
Mulliken charges
Dipole moment (Debye)
Dipole moment
X
Y
Z
Total
0.0119
2.3882
0.3181
2.4093
Quadrupole moment
XX
YY
ZZ
XY
XZ
YZ
-101.0868
-128.3492
-126.0595
-1.6400
-5.8568
-0.0028
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