GENERAL INFO
Title:
bensulfuron-methyl_CONF463_octanol
Browse item:
https://iochem-bd.bsc.es:443/browse/handle/100/431553
Program:
Gaussian 16 EM64L-G16RevC.01
Author:
Pulgar Rubio, Antonio
Formula:
C16H18N4O7S
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:
-1764.79790559
Eh
Mulliken charges
Dipole moment (Debye)
Dipole moment
X
Y
Z
Total
-8.3163
-7.8156
2.4621
11.6750
Quadrupole moment
XX
YY
ZZ
XY
XZ
YZ
-162.5421
-186.5519
-165.7703
-25.0255
-7.7549
9.7636
JOB
|
Energies
Energy
Value
Units
SCF Done:
-1764.79790559
Eh
Zero-point correction
0.347662
Eh
Thermal correction to Energy
0.374082
Eh
Thermal correction to Enthalpy
0.375026
Eh
Thermal correction to Gibbs Free Energy
0.290396
Eh
Sum of electronic and zero-point Energies
-1764.450243
Eh
Sum of electronic and thermal Energies
-1764.423823
Eh
Sum of electronic and thermal Enthalpies
-1764.422879
Eh
Sum of electronic and thermal Free Energies
-1764.507509
Eh
IR spectrum
Selected frequency:
.... select ....
Base
16.8533
25.5209
44.5010
53.5554
67.5327
73.2724
90.5685
92.8168
100.7370
113.5406
119.9777
144.8708
145.9951
159.2626
178.4218
180.1398
194.5750
203.5378
213.8614
225.4353
228.4217
239.6205
254.6432
265.1868
288.7364
296.9671
330.9995
335.2631
345.9566
353.5002
373.1704
397.0585
428.0052
432.7258
450.6479
465.6339
518.5502
524.6962
557.8508
588.1155
610.4871
628.8544
630.1371
675.3484
678.5008
692.8894
694.7602
706.5341
730.8470
737.7192
760.0462
780.4947
786.3530
791.3195
809.9988
821.8966
827.4578
855.4756
891.2666
908.2330
920.2942
929.2195
966.8252
989.1444
995.9242
1010.1313
1018.2455
1021.4212
1070.4325
1076.8989
1084.6356
1102.1744
1117.2867
1146.5649
1164.3279
1169.1324
1170.0831
1178.5718
1186.2615
1191.5548
1211.3363
1213.7005
1220.2671
1221.5254
1244.1010
1272.1730
1284.8662
1290.0160
1324.7191
1328.3321
1339.4656
1376.3913
1390.6908
1439.1538
1452.0027
1469.3997
1473.9555
1475.4334
1476.6578
1479.5876
1482.3653
1482.8891
1484.3921
1485.2351
1504.7230
1519.7273
1522.4033
1537.6766
1588.8661
1613.2282
1626.8835
1636.7612
1715.5544
1717.8516
3047.5625
3051.8484
3059.4721
3094.4688
3126.6049
3132.6237
3147.5660
3155.2389
3156.9658
3162.0798
3165.3416
3175.9521
3177.4775
3185.5286
3195.1207
3205.7631
3233.4822
3582.2551
Mulliken charges
Dipole moment (Debye)
Dipole moment
X
Y
Z
Total
-8.3163
-7.8156
2.4621
11.6750
Quadrupole moment
XX
YY
ZZ
XY
XZ
YZ
-162.5421
-186.5519
-165.7703
-25.0255
-7.7549
9.7636
JOB
|
Energies
Energy
Value
Units
SCF Done:
-1764.79790559
Eh
Energy
Value
Units
HF
-1764.7979056
Eh
Mulliken charges
Dipole moment (Debye)
Dipole moment
X
Y
Z
Total
-8.3163
-7.8156
2.4620
11.6750
Quadrupole moment
XX
YY
ZZ
XY
XZ
YZ
-162.5421
-186.5519
-165.7703
-25.0255
-7.7549
9.7636
JOB
|
Energies
Energy
Value
Units
SCF Done:
-1764.79790559
Eh
Energy
Value
Units
HF
-1764.7979056
Eh
Mulliken charges
Dipole moment (Debye)
Dipole moment
X
Y
Z
Total
-8.3163
-7.8156
2.4620
11.6750
Quadrupole moment
XX
YY
ZZ
XY
XZ
YZ
-162.5421
-186.5519
-165.7703
-25.0255
-7.7549
9.7636
Final Excitation Energies
no.
Type
Energy (eV)
Wavelength (nm)
Osc.
s^2
Orbitals
JOB
|
Energies
Energy
Value
Units
SCF Done:
-1764.94417551
Eh
Energy
Value
Units
HF
-1764.9441755
Eh
Mulliken charges
Dipole moment (Debye)
Dipole moment
X
Y
Z
Total
-8.2814
-7.8243
2.1934
11.6022
Quadrupole moment
XX
YY
ZZ
XY
XZ
YZ
-161.9374
-184.8725
-164.8362
-23.9375
-7.7688
9.5169
Report data
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