GENERAL INFO
Title:
bispyribac-Na_CONF2_octanol
Browse item:
https://iochem-bd.bsc.es:443/browse/handle/100/431537
Program:
Gaussian 16 EM64L-G16RevC.01
Author:
Pulgar Rubio, Antonio
Formula:
C19H18N4O8
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:
-1556.17410859
Eh
Mulliken charges
Dipole moment (Debye)
Dipole moment
X
Y
Z
Total
-0.9333
-1.8259
1.5068
2.5447
Quadrupole moment
XX
YY
ZZ
XY
XZ
YZ
-167.3481
-165.8069
-158.8724
11.3296
2.7409
3.0187
JOB
|
Energies
Energy
Value
Units
SCF Done:
-1556.17410859
Eh
Zero-point correction
0.365894
Eh
Thermal correction to Energy
0.394411
Eh
Thermal correction to Enthalpy
0.395355
Eh
Thermal correction to Gibbs Free Energy
0.304400
Eh
Sum of electronic and zero-point Energies
-1555.808214
Eh
Sum of electronic and thermal Energies
-1555.779697
Eh
Sum of electronic and thermal Enthalpies
-1555.778753
Eh
Sum of electronic and thermal Free Energies
-1555.869709
Eh
IR spectrum
Selected frequency:
.... select ....
Base
14.2383
21.5404
24.3639
37.9938
46.7131
59.7535
67.1000
76.3955
91.7810
99.5455
119.6143
122.2555
146.4533
169.5106
172.0020
176.3846
183.4776
184.2877
189.0471
195.8739
199.1908
202.6101
232.3191
239.8666
244.8088
252.7720
257.7671
259.5092
282.4318
314.8818
348.8629
357.1249
378.4005
387.1513
406.6683
452.8834
460.6499
504.7357
508.5541
539.0711
562.3900
596.2073
608.1713
622.7476
628.6614
632.5452
659.3379
665.8453
699.0958
700.7175
707.2145
708.1076
709.7964
731.1880
736.9400
751.2206
780.1356
784.4204
789.8558
825.6454
827.9680
829.6033
840.2837
918.6794
920.6477
932.5930
979.0464
999.9063
1000.1544
1002.7908
1003.5599
1016.2267
1069.4557
1079.1605
1079.8879
1084.6495
1096.0280
1120.0911
1169.6215
1169.7819
1170.6651
1171.5178
1183.0798
1183.5271
1184.8972
1202.3996
1212.6141
1213.1148
1213.7807
1214.6391
1247.5394
1261.9595
1323.1764
1327.3952
1328.0678
1356.5010
1362.9401
1373.2423
1407.2318
1408.3034
1431.8158
1431.9687
1479.5661
1479.6324
1479.8008
1479.8159
1480.8276
1482.0004
1484.1141
1485.0914
1485.9447
1487.9848
1498.4651
1498.8007
1501.0938
1502.3033
1581.6786
1585.1078
1612.4661
1617.1974
1618.8478
1648.0534
1738.3931
3047.6644
3048.0846
3048.2507
3049.4182
3126.9163
3127.0776
3128.5111
3130.9944
3153.3236
3154.0539
3154.7558
3155.9198
3188.1296
3202.6844
3208.8205
3231.0731
3231.5128
3715.2609
Mulliken charges
Dipole moment (Debye)
Dipole moment
X
Y
Z
Total
-0.9333
-1.8259
1.5068
2.5447
Quadrupole moment
XX
YY
ZZ
XY
XZ
YZ
-167.3481
-165.8069
-158.8724
11.3296
2.7409
3.0187
JOB
|
Energies
Energy
Value
Units
SCF Done:
-1556.17410859
Eh
Energy
Value
Units
HF
-1556.1741086
Eh
Mulliken charges
Dipole moment (Debye)
Dipole moment
X
Y
Z
Total
-0.9333
-1.8259
1.5068
2.5447
Quadrupole moment
XX
YY
ZZ
XY
XZ
YZ
-167.3481
-165.8069
-158.8724
11.3296
2.7409
3.0187
JOB
|
Energies
Energy
Value
Units
SCF Done:
-1556.17410859
Eh
Energy
Value
Units
HF
-1556.1741086
Eh
Mulliken charges
Dipole moment (Debye)
Dipole moment
X
Y
Z
Total
-0.9333
-1.8259
1.5068
2.5447
Quadrupole moment
XX
YY
ZZ
XY
XZ
YZ
-167.3481
-165.8069
-158.8724
11.3296
2.7409
3.0187
Final Excitation Energies
no.
Type
Energy (eV)
Wavelength (nm)
Osc.
s^2
Orbitals
JOB
|
Energies
Energy
Value
Units
SCF Done:
-1556.28898863
Eh
Energy
Value
Units
HF
-1556.2889886
Eh
Mulliken charges
Dipole moment (Debye)
Dipole moment
X
Y
Z
Total
-0.9493
-1.8391
1.3487
2.4704
Quadrupole moment
XX
YY
ZZ
XY
XZ
YZ
-165.4647
-164.8859
-158.5063
10.4180
2.6650
3.0475
Report data
This HTML file