GENERAL INFO
Title:
tebufloquin_CONF5_water
Browse item:
https://iochem-bd.bsc.es:443/browse/handle/100/275938
Program:
Gaussian 16 EM64L-G16RevC.01
Author:
Pulgar Rubio, Antonio
Formula:
C17H20FNO2
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:
-965.250521113
Eh
Mulliken charges
Dipole moment (Debye)
Dipole moment
X
Y
Z
Total
-0.3189
6.2140
-3.3079
7.0468
Quadrupole moment
XX
YY
ZZ
XY
XZ
YZ
-96.7893
-127.1092
-133.8486
-1.4202
5.8155
-4.6807
JOB
|
Energies
Energy
Value
Units
SCF Done:
-965.250521113
Eh
Zero-point correction
0.334859
Eh
Thermal correction to Energy
0.355919
Eh
Thermal correction to Enthalpy
0.356863
Eh
Thermal correction to Gibbs Free Energy
0.285245
Eh
Sum of electronic and zero-point Energies
-964.915662
Eh
Sum of electronic and thermal Energies
-964.894602
Eh
Sum of electronic and thermal Enthalpies
-964.893658
Eh
Sum of electronic and thermal Free Energies
-964.965276
Eh
IR spectrum
Selected frequency:
.... select ....
Base
38.8103
42.3473
46.0715
58.0125
81.2234
93.9461
96.5393
121.8595
134.7410
144.8225
184.2529
209.1812
233.8477
240.2172
241.5080
254.8012
282.7110
296.4667
316.5213
332.8292
335.6663
349.2219
349.7320
365.4927
389.1205
392.5677
436.7601
454.0053
495.4036
516.2133
534.6170
546.8110
570.6745
582.3032
604.4448
615.5169
662.9926
674.9403
690.2341
731.0791
745.5116
799.7126
823.8038
872.2023
881.2580
899.9062
915.6749
936.1337
940.0793
950.2216
973.6603
976.7824
1018.8978
1027.6904
1035.1793
1046.1919
1053.0254
1061.8919
1067.5636
1077.0231
1125.0747
1130.8477
1190.7624
1215.0239
1219.2090
1226.6506
1257.4052
1272.7728
1298.1852
1335.4658
1371.7243
1390.3066
1397.6855
1397.8305
1406.6325
1406.9614
1416.6586
1422.8568
1444.6893
1447.4054
1449.5946
1451.8175
1462.2307
1469.3136
1473.2213
1478.1654
1478.5320
1481.6142
1490.8913
1492.3353
1495.0001
1504.5934
1521.5008
1592.1567
1648.3383
1669.9242
1737.9602
3019.2826
3020.0279
3027.2156
3028.7956
3035.3949
3052.7228
3078.3501
3084.2357
3084.7888
3085.0996
3089.9771
3091.8412
3094.0578
3095.9806
3116.7878
3132.3404
3135.7467
3164.6888
3200.8499
3225.6518
Mulliken charges
Dipole moment (Debye)
Dipole moment
X
Y
Z
Total
-0.3189
6.2140
-3.3079
7.0468
Quadrupole moment
XX
YY
ZZ
XY
XZ
YZ
-96.7893
-127.1092
-133.8486
-1.4202
5.8155
-4.6807
JOB
|
Energies
Energy
Value
Units
SCF Done:
-965.250521113
Eh
Energy
Value
Units
HF
-965.2505211
Eh
Mulliken charges
Dipole moment (Debye)
Dipole moment
X
Y
Z
Total
-0.3189
6.2140
-3.3079
7.0468
Quadrupole moment
XX
YY
ZZ
XY
XZ
YZ
-96.7893
-127.1092
-133.8486
-1.4202
5.8155
-4.6807
JOB
|
Energies
Energy
Value
Units
SCF Done:
-965.250521113
Eh
Energy
Value
Units
HF
-965.2505211
Eh
Mulliken charges
Dipole moment (Debye)
Dipole moment
X
Y
Z
Total
-0.3189
6.2140
-3.3079
7.0468
Quadrupole moment
XX
YY
ZZ
XY
XZ
YZ
-96.7893
-127.1092
-133.8486
-1.4202
5.8155
-4.6807
Final Excitation Energies
no.
Type
Energy (eV)
Wavelength (nm)
Osc.
s^2
Orbitals
JOB
|
Energies
Energy
Value
Units
SCF Done:
-965.314718686
Eh
Energy
Value
Units
HF
-965.3147187
Eh
Mulliken charges
Dipole moment (Debye)
Dipole moment
X
Y
Z
Total
-0.3251
6.0640
-3.3380
6.9297
Quadrupole moment
XX
YY
ZZ
XY
XZ
YZ
-97.2204
-126.4383
-133.2747
-1.4578
5.8585
-4.8169
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