GENERAL INFO
Title:
beflubutamid_CONF9_water
Browse item:
https://iochem-bd.bsc.es:443/browse/handle/100/278226
Program:
Gaussian 16 EM64L-G16RevC.01
Author:
Pulgar Rubio, Antonio
Formula:
C18H17F4NO2
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
Water
Eps= 78.355300
Eps(inf)= 1.777849
JOB
|
Energies
Energy
Value
Units
SCF Done:
-1301.17827627
Eh
Mulliken charges
Dipole moment (Debye)
Dipole moment
X
Y
Z
Total
-2.6960
-1.0140
-1.6826
3.3358
Quadrupole moment
XX
YY
ZZ
XY
XZ
YZ
-169.1525
-147.8160
-136.0762
15.4793
7.2583
1.1187
JOB
|
Energies
Energy
Value
Units
SCF Done:
-1301.17827627
Eh
Zero-point correction
0.321237
Eh
Thermal correction to Energy
0.344005
Eh
Thermal correction to Enthalpy
0.344949
Eh
Thermal correction to Gibbs Free Energy
0.266864
Eh
Sum of electronic and zero-point Energies
-1300.857039
Eh
Sum of electronic and thermal Energies
-1300.834271
Eh
Sum of electronic and thermal Enthalpies
-1300.833327
Eh
Sum of electronic and thermal Free Energies
-1300.911412
Eh
IR spectrum
Selected frequency:
.... select ....
Base
20.6168
28.7322
33.7295
43.4449
51.3005
59.0720
73.6426
79.8773
107.9806
128.8544
130.2382
140.4557
172.6028
181.5256
199.9839
235.8896
264.0001
272.8561
295.2161
324.8090
330.5841
361.8448
370.5161
377.4195
384.3617
394.7066
411.2939
465.3210
478.9785
501.6184
531.6103
550.0541
556.9852
599.2228
604.2169
628.2171
632.7791
643.9386
668.8003
689.6685
710.9907
729.4599
740.8556
758.7642
763.5982
771.7332
809.9533
823.1263
834.4059
859.2352
860.9398
894.8478
904.0936
932.7841
945.1140
963.8833
993.5108
994.3633
1010.7744
1014.9233
1020.7096
1044.1351
1046.8995
1048.6079
1054.3476
1077.8936
1090.1162
1108.7980
1116.2645
1152.5202
1158.7647
1177.4088
1198.6000
1204.2033
1220.8179
1233.0362
1253.5178
1285.5343
1291.7687
1295.0040
1305.4129
1319.0665
1338.1985
1340.7680
1357.0957
1370.2244
1385.9523
1393.2603
1405.1620
1459.9917
1463.6850
1476.2449
1478.9726
1479.1625
1488.1184
1516.3280
1521.4441
1552.6151
1620.4667
1628.7100
1636.8333
1641.6159
1662.4958
3027.5578
3040.7090
3064.5912
3078.9901
3084.5868
3093.7008
3102.4685
3141.0280
3161.0766
3164.9856
3173.9359
3182.4422
3191.9159
3210.4293
3217.8698
3224.9186
3580.6570
Mulliken charges
Dipole moment (Debye)
Dipole moment
X
Y
Z
Total
-2.6960
-1.0140
-1.6826
3.3358
Quadrupole moment
XX
YY
ZZ
XY
XZ
YZ
-169.1525
-147.8160
-136.0762
15.4793
7.2583
1.1187
JOB
|
Energies
Energy
Value
Units
SCF Done:
-1301.17827627
Eh
Energy
Value
Units
HF
-1301.1782763
Eh
Mulliken charges
Dipole moment (Debye)
Dipole moment
X
Y
Z
Total
-2.6960
-1.0140
-1.6826
3.3358
Quadrupole moment
XX
YY
ZZ
XY
XZ
YZ
-169.1525
-147.8160
-136.0762
15.4793
7.2583
1.1187
JOB
|
Energies
Energy
Value
Units
SCF Done:
-1301.17827627
Eh
Energy
Value
Units
HF
-1301.1782763
Eh
Mulliken charges
Dipole moment (Debye)
Dipole moment
X
Y
Z
Total
-2.6960
-1.0140
-1.6826
3.3358
Quadrupole moment
XX
YY
ZZ
XY
XZ
YZ
-169.1525
-147.8160
-136.0762
15.4793
7.2583
1.1187
Final Excitation Energies
no.
Type
Energy (eV)
Wavelength (nm)
Osc.
s^2
Orbitals
JOB
|
Energies
Energy
Value
Units
SCF Done:
-1301.26378290
Eh
Energy
Value
Units
HF
-1301.2637829
Eh
Mulliken charges
Dipole moment (Debye)
Dipole moment
X
Y
Z
Total
-2.5306
-1.0712
-1.7482
3.2569
Quadrupole moment
XX
YY
ZZ
XY
XZ
YZ
-167.9748
-147.1057
-135.6825
15.4045
7.4949
1.0369
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