GENERAL INFO
Title:
benzovindiflupyr_CONF9_gas
Browse item:
https://iochem-bd.bsc.es:443/browse/handle/100/250269
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
JOB
|
Energies
Energy
Value
Units
SCF Done:
-2054.88196990
Eh
Mulliken charges
Dipole moment (Debye)
Dipole moment
X
Y
Z
Total
-4.3390
-1.3972
1.4934
4.7968
Quadrupole moment
XX
YY
ZZ
XY
XZ
YZ
-144.8641
-152.5469
-169.2741
24.6522
2.5330
-7.4801
JOB
|
Energies
Energy
Value
Units
SCF Done:
-2054.88196990
Eh
Zero-point correction
0.304855
Eh
Thermal correction to Energy
0.327907
Eh
Thermal correction to Enthalpy
0.328851
Eh
Thermal correction to Gibbs Free Energy
0.248729
Eh
Sum of electronic and zero-point Energies
-2054.577115
Eh
Sum of electronic and thermal Energies
-2054.554063
Eh
Sum of electronic and thermal Enthalpies
-2054.553119
Eh
Sum of electronic and thermal Free Energies
-2054.633241
Eh
IR spectrum
Selected frequency:
.... select ....
Base
12.2454
19.7218
43.5362
50.2197
53.1503
57.6570
69.9024
77.8764
98.8210
112.1218
131.1159
149.6998
163.6393
176.9123
188.9065
212.9314
226.7701
237.7647
244.6214
269.0546
284.8352
356.7367
375.6170
377.9894
408.5362
417.4595
441.6274
446.6741
471.0995
514.0821
525.7916
544.3795
553.6211
580.1443
587.6305
614.6433
629.5398
667.1038
714.6804
719.8328
723.8551
738.8808
770.0319
773.5203
799.8997
809.8622
813.3768
835.5792
852.0086
853.3853
863.5021
871.5005
887.7857
906.0737
918.0843
930.5653
975.6282
981.8509
988.3670
995.2393
1031.5287
1065.1599
1071.0396
1080.0879
1090.5256
1135.6068
1141.4068
1146.7656
1153.5178
1170.7169
1173.4974
1191.5449
1196.3721
1203.6129
1216.6677
1245.5099
1259.1370
1269.9667
1284.5804
1300.5078
1317.2133
1322.3414
1324.4444
1348.0102
1356.5653
1379.4129
1420.6163
1449.1276
1456.9760
1476.9536
1478.9458
1490.8962
1503.7558
1508.5298
1512.6465
1524.6341
1561.8454
1577.0370
1634.3793
1654.0782
1716.6579
1741.5335
3049.4929
3053.2139
3063.5080
3095.9573
3124.5463
3124.9870
3137.1432
3140.8474
3148.0563
3162.3660
3172.0528
3172.4181
3186.6627
3267.4789
3615.0688
Mulliken charges
Dipole moment (Debye)
Dipole moment
X
Y
Z
Total
-4.3390
-1.3972
1.4934
4.7968
Quadrupole moment
XX
YY
ZZ
XY
XZ
YZ
-144.8641
-152.5469
-169.2741
24.6522
2.5330
-7.4801
JOB
|
Energies
Energy
Value
Units
SCF Done:
-2054.88196990
Eh
Energy
Value
Units
HF
-2054.8819699
Eh
Mulliken charges
Dipole moment (Debye)
Dipole moment
X
Y
Z
Total
-4.3390
-1.3972
1.4934
4.7968
Quadrupole moment
XX
YY
ZZ
XY
XZ
YZ
-144.8641
-152.5469
-169.2741
24.6522
2.5330
-7.4801
JOB
|
Energies
Energy
Value
Units
SCF Done:
-2054.88196990
Eh
Energy
Value
Units
HF
-2054.8819699
Eh
Mulliken charges
Dipole moment (Debye)
Dipole moment
X
Y
Z
Total
-4.3390
-1.3972
1.4934
4.7968
Quadrupole moment
XX
YY
ZZ
XY
XZ
YZ
-144.8641
-152.5469
-169.2741
24.6522
2.5330
-7.4801
Final Excitation Energies
no.
Type
Energy (eV)
Wavelength (nm)
Osc.
s^2
Orbitals
JOB
|
Energies
Energy
Value
Units
SCF Done:
-2054.96780390
Eh
Energy
Value
Units
HF
-2054.9678039
Eh
Mulliken charges
Dipole moment (Debye)
Dipole moment
X
Y
Z
Total
-4.2585
-1.3580
1.4116
4.6874
Quadrupole moment
XX
YY
ZZ
XY
XZ
YZ
-145.0434
-152.4261
-168.3523
23.6778
2.4246
-7.2222
Report data
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