GENERAL INFO
Title:
beflubutamid_CONF9_gas
Browse item:
https://iochem-bd.bsc.es:443/browse/handle/100/278236
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
JOB
|
Energies
Energy
Value
Units
SCF Done:
-1301.16222634
Eh
Mulliken charges
Dipole moment (Debye)
Dipole moment
X
Y
Z
Total
2.3815
-0.2614
0.7577
2.5128
Quadrupole moment
XX
YY
ZZ
XY
XZ
YZ
-161.4483
-145.7342
-139.2304
-11.9056
4.7784
-1.3707
JOB
|
Energies
Energy
Value
Units
SCF Done:
-1301.16222634
Eh
Zero-point correction
0.322191
Eh
Thermal correction to Energy
0.344945
Eh
Thermal correction to Enthalpy
0.345889
Eh
Thermal correction to Gibbs Free Energy
0.267451
Eh
Sum of electronic and zero-point Energies
-1300.840035
Eh
Sum of electronic and thermal Energies
-1300.817282
Eh
Sum of electronic and thermal Enthalpies
-1300.816337
Eh
Sum of electronic and thermal Free Energies
-1300.894775
Eh
IR spectrum
Selected frequency:
.... select ....
Base
16.8330
23.6322
33.8858
43.9212
51.3279
59.5166
69.0285
81.4381
108.1636
128.2230
130.1062
139.3314
172.1487
183.1091
202.4020
235.9647
262.3305
271.4634
295.7922
326.7112
331.5703
361.7692
366.4013
378.2264
386.9467
397.3656
410.5984
466.7708
480.7871
502.4678
535.8667
550.5899
559.0971
591.4401
604.8958
618.2622
634.7054
641.6472
672.4888
692.9421
712.2064
733.3586
744.6069
758.2261
767.3548
774.2214
815.4931
825.6340
835.3122
855.3979
858.5631
902.7907
911.5167
933.5727
942.7036
959.8940
988.7989
1000.1472
1009.1215
1017.8311
1020.7215
1045.4732
1051.5230
1059.9245
1084.2505
1112.6542
1114.9232
1119.6722
1134.6143
1159.8354
1169.0181
1191.9772
1211.7820
1219.9020
1223.1606
1251.5672
1260.2962
1277.0694
1291.1485
1299.8763
1315.1280
1316.4572
1339.8876
1342.6789
1362.5567
1366.6759
1383.5992
1398.7972
1417.2461
1467.0248
1483.8250
1484.1344
1489.9270
1499.0647
1508.4260
1527.0529
1527.4030
1551.1517
1624.8065
1632.7216
1643.2465
1667.0193
1745.3234
3027.9101
3033.6461
3046.4722
3061.5586
3073.6150
3093.0744
3109.2031
3122.8984
3146.2214
3160.4262
3173.3489
3180.8888
3190.3371
3206.8292
3213.5308
3219.4685
3605.7767
Mulliken charges
Dipole moment (Debye)
Dipole moment
X
Y
Z
Total
2.3815
-0.2614
0.7577
2.5128
Quadrupole moment
XX
YY
ZZ
XY
XZ
YZ
-161.4483
-145.7342
-139.2304
-11.9056
4.7784
-1.3707
JOB
|
Energies
Energy
Value
Units
SCF Done:
-1301.16222634
Eh
Energy
Value
Units
HF
-1301.1622263
Eh
Mulliken charges
Dipole moment (Debye)
Dipole moment
X
Y
Z
Total
2.3815
-0.2614
0.7577
2.5128
Quadrupole moment
XX
YY
ZZ
XY
XZ
YZ
-161.4483
-145.7342
-139.2304
-11.9056
4.7784
-1.3707
JOB
|
Energies
Energy
Value
Units
SCF Done:
-1301.16222634
Eh
Energy
Value
Units
HF
-1301.1622263
Eh
Mulliken charges
Dipole moment (Debye)
Dipole moment
X
Y
Z
Total
2.3815
-0.2614
0.7577
2.5128
Quadrupole moment
XX
YY
ZZ
XY
XZ
YZ
-161.4483
-145.7342
-139.2304
-11.9056
4.7784
-1.3707
Final Excitation Energies
no.
Type
Energy (eV)
Wavelength (nm)
Osc.
s^2
Orbitals
JOB
|
Energies
Energy
Value
Units
SCF Done:
-1301.24956260
Eh
Energy
Value
Units
HF
-1301.2495626
Eh
Mulliken charges
Dipole moment (Debye)
Dipole moment
X
Y
Z
Total
2.2200
-0.3112
0.7958
2.3788
Quadrupole moment
XX
YY
ZZ
XY
XZ
YZ
-160.1512
-145.0654
-138.8784
-11.7349
4.9059
-1.2722
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