GENERAL INFO
Title:
tebufloquin_CONF11_water
Browse item:
https://iochem-bd.bsc.es:443/browse/handle/100/275942
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:
-965.250521082
Eh
Mulliken charges
Dipole moment (Debye)
Dipole moment
X
Y
Z
Total
-0.3187
6.2146
-3.3076
7.0472
Quadrupole moment
XX
YY
ZZ
XY
XZ
YZ
-96.7871
-127.1089
-133.8496
-1.4232
5.8094
-4.6818
JOB
|
Energies
Energy
Value
Units
SCF Done:
-965.250521082
Eh
Zero-point correction
0.334860
Eh
Thermal correction to Energy
0.355917
Eh
Thermal correction to Enthalpy
0.356861
Eh
Thermal correction to Gibbs Free Energy
0.285255
Eh
Sum of electronic and zero-point Energies
-964.915661
Eh
Sum of electronic and thermal Energies
-964.894604
Eh
Sum of electronic and thermal Enthalpies
-964.893660
Eh
Sum of electronic and thermal Free Energies
-964.965266
Eh
IR spectrum
Selected frequency:
.... select ....
Base
38.8625
42.3483
46.1096
58.1313
81.2608
94.2320
96.5897
122.0188
134.7792
144.8697
184.2973
209.3537
233.8560
240.2405
241.5261
254.8008
282.7181
296.4831
316.5531
332.7919
335.7017
349.2762
349.7967
365.5830
389.1538
392.5893
436.7665
454.0118
495.4050
516.2180
534.6332
546.8046
570.6711
582.3008
604.4909
615.4894
663.0037
674.9434
690.2464
731.0709
745.5205
799.7085
823.8148
872.1994
881.2472
899.9147
915.6842
936.1520
940.0784
950.2293
973.6822
976.7860
1018.9374
1027.6970
1035.2130
1046.2076
1053.0391
1061.8912
1067.5752
1077.0293
1125.0854
1130.8619
1190.7451
1215.0011
1219.2216
1226.6519
1257.4044
1272.7579
1298.1769
1335.4421
1371.6903
1390.3153
1397.6959
1397.8754
1406.6673
1406.9972
1416.6462
1422.8887
1444.6813
1447.4142
1449.6120
1451.8084
1462.2565
1469.2384
1473.2256
1478.1902
1478.5332
1481.6221
1490.8963
1492.4349
1495.0062
1504.5935
1521.4806
1592.1002
1648.2882
1669.8941
1737.9960
3019.2145
3019.9637
3027.1511
3028.7490
3035.3055
3052.6629
3078.2676
3084.1528
3084.7165
3085.0115
3089.9001
3091.7591
3093.9747
3095.9063
3116.7253
3132.2477
3135.6277
3164.6287
3200.8643
3225.6309
Mulliken charges
Dipole moment (Debye)
Dipole moment
X
Y
Z
Total
-0.3187
6.2146
-3.3076
7.0472
Quadrupole moment
XX
YY
ZZ
XY
XZ
YZ
-96.7871
-127.1089
-133.8496
-1.4232
5.8094
-4.6818
JOB
|
Energies
Energy
Value
Units
SCF Done:
-965.250521082
Eh
Energy
Value
Units
HF
-965.2505211
Eh
Mulliken charges
Dipole moment (Debye)
Dipole moment
X
Y
Z
Total
-0.3187
6.2146
-3.3076
7.0472
Quadrupole moment
XX
YY
ZZ
XY
XZ
YZ
-96.7871
-127.1089
-133.8496
-1.4232
5.8094
-4.6818
JOB
|
Energies
Energy
Value
Units
SCF Done:
-965.250521082
Eh
Energy
Value
Units
HF
-965.2505211
Eh
Mulliken charges
Dipole moment (Debye)
Dipole moment
X
Y
Z
Total
-0.3187
6.2146
-3.3076
7.0472
Quadrupole moment
XX
YY
ZZ
XY
XZ
YZ
-96.7871
-127.1089
-133.8496
-1.4232
5.8094
-4.6818
Final Excitation Energies
no.
Type
Energy (eV)
Wavelength (nm)
Osc.
s^2
Orbitals
JOB
|
Energies
Energy
Value
Units
SCF Done:
-965.314717859
Eh
Energy
Value
Units
HF
-965.3147179
Eh
Mulliken charges
Dipole moment (Debye)
Dipole moment
X
Y
Z
Total
-0.3250
6.0646
-3.3378
6.9300
Quadrupole moment
XX
YY
ZZ
XY
XZ
YZ
-97.2181
-126.4379
-133.2757
-1.4608
5.8526
-4.8180
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