GENERAL INFO
Title:
benzovindiflupyr_CONF11_water
Browse item:
https://iochem-bd.bsc.es:443/browse/handle/100/250248
Program:
Gaussian 16 EM64L-G16RevC.01
Author:
Pulgar Rubio, Antonio
Formula:
C18H15Cl2F2N3O
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:
-2054.89969099
Eh
Mulliken charges
Dipole moment (Debye)
Dipole moment
X
Y
Z
Total
-4.4339
-2.1290
0.7445
4.9746
Quadrupole moment
XX
YY
ZZ
XY
XZ
YZ
-139.5452
-146.6914
-171.5326
32.7103
6.5836
-10.5281
JOB
|
Energies
Energy
Value
Units
SCF Done:
-2054.89969099
Eh
Zero-point correction
0.304276
Eh
Thermal correction to Energy
0.327340
Eh
Thermal correction to Enthalpy
0.328284
Eh
Thermal correction to Gibbs Free Energy
0.248339
Eh
Sum of electronic and zero-point Energies
-2054.595415
Eh
Sum of electronic and thermal Energies
-2054.572351
Eh
Sum of electronic and thermal Enthalpies
-2054.571407
Eh
Sum of electronic and thermal Free Energies
-2054.651352
Eh
IR spectrum
Selected frequency:
.... select ....
Base
13.6809
19.6124
38.1461
50.4580
54.8469
66.5914
77.2343
81.4344
102.9362
106.8517
130.5767
148.0002
160.8832
172.1799
191.1523
210.7937
225.9797
235.1093
244.8616
270.5108
285.6590
352.8186
374.1732
376.3622
406.7038
417.0337
441.3045
444.0388
469.7675
517.4917
536.8452
552.6481
553.8788
575.4136
586.1146
615.6028
632.4800
664.5994
714.9215
719.1819
724.5946
734.4520
770.8674
774.4116
796.4668
806.2644
807.8036
831.9839
833.5747
848.2616
871.5846
876.1786
888.2497
904.8553
920.1901
928.8777
939.1551
975.1153
983.8359
992.2523
1019.8033
1056.5454
1066.0910
1076.6499
1095.6986
1126.5373
1135.9797
1151.5009
1153.6284
1159.7540
1169.7875
1188.8100
1192.6592
1199.8363
1211.9398
1236.2614
1256.1118
1268.9908
1283.9952
1296.9662
1313.1770
1316.9020
1322.9480
1349.0252
1359.0696
1376.0527
1423.1838
1444.7576
1454.0043
1466.1157
1475.1695
1475.3184
1487.9954
1499.9826
1505.3814
1516.6666
1544.4396
1569.9022
1624.7828
1641.7158
1650.1105
1736.7016
3057.5150
3067.9218
3069.8407
3104.4428
3133.5075
3142.4584
3149.5918
3150.7353
3164.9513
3171.4501
3173.5766
3180.6161
3192.7631
3272.9996
3580.6678
Mulliken charges
Dipole moment (Debye)
Dipole moment
X
Y
Z
Total
-4.4339
-2.1290
0.7445
4.9746
Quadrupole moment
XX
YY
ZZ
XY
XZ
YZ
-139.5452
-146.6914
-171.5326
32.7103
6.5836
-10.5281
JOB
|
Energies
Energy
Value
Units
SCF Done:
-2054.89969099
Eh
Energy
Value
Units
HF
-2054.899691
Eh
Mulliken charges
Dipole moment (Debye)
Dipole moment
X
Y
Z
Total
-4.4339
-2.1290
0.7445
4.9746
Quadrupole moment
XX
YY
ZZ
XY
XZ
YZ
-139.5452
-146.6914
-171.5326
32.7103
6.5836
-10.5281
JOB
|
Energies
Energy
Value
Units
SCF Done:
-2054.89969099
Eh
Energy
Value
Units
HF
-2054.899691
Eh
Mulliken charges
Dipole moment (Debye)
Dipole moment
X
Y
Z
Total
-4.4339
-2.1290
0.7445
4.9746
Quadrupole moment
XX
YY
ZZ
XY
XZ
YZ
-139.5452
-146.6914
-171.5326
32.7103
6.5836
-10.5281
Final Excitation Energies
no.
Type
Energy (eV)
Wavelength (nm)
Osc.
s^2
Orbitals
JOB
|
Energies
Energy
Value
Units
SCF Done:
-2054.98372692
Eh
Energy
Value
Units
HF
-2054.9837269
Eh
Mulliken charges
Dipole moment (Debye)
Dipole moment
X
Y
Z
Total
-4.3757
-2.0901
0.6905
4.8982
Quadrupole moment
XX
YY
ZZ
XY
XZ
YZ
-139.7286
-146.5073
-170.6889
31.9096
6.4999
-10.3356
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