GENERAL INFO
Title:
flutianil_CONF8_water
Browse item:
https://iochem-bd.bsc.es:443/browse/handle/100/275983
Program:
Gaussian 16 EM64L-G16RevC.01
Author:
Pulgar Rubio, Antonio
Formula:
C19H14F4N2OS2
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:
-2113.37414298
Eh
Mulliken charges
Dipole moment (Debye)
Dipole moment
X
Y
Z
Total
3.8134
1.6126
9.1256
10.0209
Quadrupole moment
XX
YY
ZZ
XY
XZ
YZ
-141.7543
-173.3839
-182.2079
-2.6462
14.1042
-12.1139
JOB
|
Energies
Energy
Value
Units
SCF Done:
-2113.37414298
Eh
Zero-point correction
0.295695
Eh
Thermal correction to Energy
0.321287
Eh
Thermal correction to Enthalpy
0.322231
Eh
Thermal correction to Gibbs Free Energy
0.237315
Eh
Sum of electronic and zero-point Energies
-2113.078448
Eh
Sum of electronic and thermal Energies
-2113.052856
Eh
Sum of electronic and thermal Enthalpies
-2113.051912
Eh
Sum of electronic and thermal Free Energies
-2113.136828
Eh
IR spectrum
Selected frequency:
.... select ....
Base
12.5939
22.1207
28.6107
44.4204
54.0280
59.4816
68.6289
81.3088
95.3386
96.6954
106.0671
131.7857
141.6551
156.3503
180.9163
188.1262
200.2831
220.2771
242.9232
260.6788
273.3135
283.9995
290.9272
305.0725
329.7958
361.9238
375.1973
395.9927
407.3467
419.9131
435.5985
451.3259
494.5511
504.4886
521.3831
525.1257
548.8603
554.4974
561.9790
572.6237
576.5291
588.9650
619.2245
630.0348
641.7719
651.9617
682.7630
697.8820
726.4084
750.7461
760.8739
763.0890
775.3676
816.8924
835.1394
856.9058
868.8972
898.3344
912.0542
914.4493
962.2014
965.7810
999.8129
1003.5031
1025.5041
1032.6189
1040.0652
1052.1318
1059.3141
1066.2174
1074.7515
1100.5727
1112.0297
1139.3058
1158.6906
1173.2630
1181.7465
1187.2426
1201.9594
1223.2279
1228.4680
1234.3598
1259.0781
1285.0600
1291.9304
1304.9273
1311.3650
1329.3742
1332.8492
1344.0781
1414.9757
1427.6142
1466.6808
1470.3937
1482.6421
1486.9425
1491.0621
1491.8042
1510.2283
1519.1644
1531.3591
1618.5902
1626.7536
1631.6276
1633.3620
2216.1998
3032.1076
3050.0119
3084.9891
3103.0642
3122.3443
3154.2448
3172.5220
3177.2024
3187.2197
3189.3810
3201.7948
3206.1589
3216.2177
3222.6221
Mulliken charges
Dipole moment (Debye)
Dipole moment
X
Y
Z
Total
3.8134
1.6126
9.1256
10.0209
Quadrupole moment
XX
YY
ZZ
XY
XZ
YZ
-141.7543
-173.3839
-182.2079
-2.6462
14.1042
-12.1139
JOB
|
Energies
Energy
Value
Units
SCF Done:
-2113.37414298
Eh
Energy
Value
Units
HF
-2113.374143
Eh
Mulliken charges
Dipole moment (Debye)
Dipole moment
X
Y
Z
Total
3.8134
1.6126
9.1256
10.0209
Quadrupole moment
XX
YY
ZZ
XY
XZ
YZ
-141.7543
-173.3839
-182.2079
-2.6462
14.1042
-12.1139
JOB
|
Energies
Energy
Value
Units
SCF Done:
-2113.37414298
Eh
Energy
Value
Units
HF
-2113.374143
Eh
Mulliken charges
Dipole moment (Debye)
Dipole moment
X
Y
Z
Total
3.8134
1.6126
9.1256
10.0209
Quadrupole moment
XX
YY
ZZ
XY
XZ
YZ
-141.7543
-173.3839
-182.2079
-2.6462
14.1042
-12.1139
Final Excitation Energies
no.
Type
Energy (eV)
Wavelength (nm)
Osc.
s^2
Orbitals
JOB
|
Energies
Energy
Value
Units
SCF Done:
-2113.47729902
Eh
Energy
Value
Units
HF
-2113.477299
Eh
Mulliken charges
Dipole moment (Debye)
Dipole moment
X
Y
Z
Total
3.7650
1.4474
9.1910
10.0372
Quadrupole moment
XX
YY
ZZ
XY
XZ
YZ
-142.0658
-172.3723
-181.6217
-2.6156
14.3404
-11.8060
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