GENERAL INFO
Title:
bispyribac-Na_CONF25_gas
Browse item:
https://iochem-bd.bsc.es:443/browse/handle/100/431541
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
JOB
|
Energies
Energy
Value
Units
SCF Done:
-1556.15132767
Eh
Mulliken charges
Dipole moment (Debye)
Dipole moment
X
Y
Z
Total
0.5643
0.9870
1.2222
1.6692
Quadrupole moment
XX
YY
ZZ
XY
XZ
YZ
-165.9473
-175.6734
-164.2085
-0.8664
-1.4371
10.4631
JOB
|
Energies
Energy
Value
Units
SCF Done:
-1556.15132767
Eh
Zero-point correction
0.367171
Eh
Thermal correction to Energy
0.395512
Eh
Thermal correction to Enthalpy
0.396456
Eh
Thermal correction to Gibbs Free Energy
0.307006
Eh
Sum of electronic and zero-point Energies
-1555.784156
Eh
Sum of electronic and thermal Energies
-1555.755816
Eh
Sum of electronic and thermal Enthalpies
-1555.754872
Eh
Sum of electronic and thermal Free Energies
-1555.844322
Eh
IR spectrum
Selected frequency:
.... select ....
Base
19.5387
21.4901
36.6836
38.4008
49.6711
66.1040
79.4398
89.3307
100.1911
111.2265
129.4992
137.7836
152.2221
160.5205
166.0470
172.0114
176.3364
180.8744
190.0358
194.9120
197.3443
200.3188
231.3682
239.8926
249.0996
253.9525
255.0676
258.5897
264.8874
310.0904
355.0504
361.9173
382.7286
387.0386
406.3662
454.0277
467.8076
504.9438
510.3039
529.7490
580.9643
596.0645
604.5729
621.1019
630.0630
635.8292
649.2604
671.0718
701.9904
703.3494
706.4444
710.4072
711.6910
728.3694
739.4595
753.1411
785.2784
789.6096
791.4455
817.7689
831.9903
834.2286
849.9182
913.7980
934.8751
942.3547
990.0583
992.3326
1002.2853
1004.1727
1017.5356
1032.1714
1074.7526
1079.0895
1079.7321
1087.4738
1098.9532
1121.4886
1170.2294
1172.5631
1173.1375
1179.9196
1186.9377
1190.4666
1191.5911
1204.4602
1213.9971
1215.4141
1220.7715
1222.8946
1250.7036
1276.9630
1322.8988
1325.0322
1327.1155
1357.9663
1373.1236
1396.5567
1419.2360
1425.8856
1437.3024
1438.5547
1480.6880
1484.6394
1484.9012
1485.3965
1490.6000
1491.1285
1495.7670
1497.0996
1499.4996
1503.4613
1506.8856
1507.4817
1508.7527
1514.3305
1591.3778
1602.8572
1617.7924
1631.2925
1636.3856
1650.6156
1791.4069
3040.8329
3042.4731
3042.6197
3056.4131
3114.5971
3115.6248
3115.8643
3139.5938
3146.8747
3147.6086
3149.0298
3160.6228
3179.5018
3202.2440
3208.0076
3238.0314
3238.5742
3757.0372
Mulliken charges
Dipole moment (Debye)
Dipole moment
X
Y
Z
Total
0.5643
0.9870
1.2222
1.6692
Quadrupole moment
XX
YY
ZZ
XY
XZ
YZ
-165.9473
-175.6734
-164.2085
-0.8664
-1.4371
10.4631
JOB
|
Energies
Energy
Value
Units
SCF Done:
-1556.15132767
Eh
Energy
Value
Units
HF
-1556.1513277
Eh
Mulliken charges
Dipole moment (Debye)
Dipole moment
X
Y
Z
Total
0.5643
0.9870
1.2222
1.6692
Quadrupole moment
XX
YY
ZZ
XY
XZ
YZ
-165.9473
-175.6734
-164.2085
-0.8664
-1.4371
10.4631
JOB
|
Energies
Energy
Value
Units
SCF Done:
-1556.15132767
Eh
Energy
Value
Units
HF
-1556.1513277
Eh
Mulliken charges
Dipole moment (Debye)
Dipole moment
X
Y
Z
Total
0.5643
0.9870
1.2222
1.6692
Quadrupole moment
XX
YY
ZZ
XY
XZ
YZ
-165.9473
-175.6734
-164.2085
-0.8664
-1.4371
10.4631
Final Excitation Energies
no.
Type
Energy (eV)
Wavelength (nm)
Osc.
s^2
Orbitals
JOB
|
Energies
Energy
Value
Units
SCF Done:
-1556.26905900
Eh
Energy
Value
Units
HF
-1556.269059
Eh
Mulliken charges
Dipole moment (Debye)
Dipole moment
X
Y
Z
Total
0.5916
0.8472
1.1873
1.5740
Quadrupole moment
XX
YY
ZZ
XY
XZ
YZ
-165.1679
-174.3460
-164.0568
-0.7625
-1.6463
9.6506
Report data
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