GENERAL INFO
Title:
flutianil_CONF4_water
Browse item:
https://iochem-bd.bsc.es:443/browse/handle/100/275987
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:
-2113.37414280
Eh
Mulliken charges
Dipole moment (Debye)
Dipole moment
X
Y
Z
Total
-3.8158
1.6140
9.1230
10.0197
Quadrupole moment
XX
YY
ZZ
XY
XZ
YZ
-141.7454
-173.3819
-182.2096
2.6463
-14.1142
-12.1100
JOB
|
Energies
Energy
Value
Units
SCF Done:
-2113.37414280
Eh
Zero-point correction
0.295694
Eh
Thermal correction to Energy
0.321287
Eh
Thermal correction to Enthalpy
0.322231
Eh
Thermal correction to Gibbs Free Energy
0.237307
Eh
Sum of electronic and zero-point Energies
-2113.078449
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
-2113.136836
Eh
IR spectrum
Selected frequency:
.... select ....
Base
12.5964
22.0945
28.5595
44.3561
53.9241
59.4757
68.6052
81.2990
95.2931
96.6645
106.0328
131.8020
141.6627
156.3242
180.8994
188.1575
200.2642
220.2605
242.9167
260.6572
273.2722
283.9432
290.8688
305.0674
329.7911
361.9298
375.1896
396.0071
407.3531
419.9264
435.5932
451.3358
494.5391
504.4856
521.3996
525.1357
548.8616
554.5216
562.0053
572.6223
576.5277
588.9885
619.2249
630.0286
641.7889
651.9831
682.7965
697.8923
726.4170
750.7578
760.8709
763.0793
775.3792
816.9094
835.1105
856.9252
868.8807
898.3519
912.0627
914.5207
962.1930
965.7576
999.7984
1003.5070
1025.6039
1032.6172
1040.0547
1052.1221
1059.3456
1066.2100
1074.7587
1100.6521
1112.0113
1139.2934
1158.7024
1173.2835
1181.7392
1187.2287
1201.9805
1223.2533
1228.4469
1234.2850
1259.0887
1285.0014
1291.9148
1304.9109
1311.3412
1329.3806
1332.7973
1344.0671
1414.9236
1427.6044
1466.7004
1470.3593
1482.6402
1486.9573
1491.0460
1491.8046
1510.2133
1519.1515
1531.2606
1618.5883
1626.7436
1631.6382
1633.3674
2216.1986
3032.0764
3050.0448
3084.9664
3103.0097
3122.3869
3154.2158
3172.5076
3177.2051
3187.2216
3189.4025
3201.8126
3206.1418
3216.1991
3222.6031
Mulliken charges
Dipole moment (Debye)
Dipole moment
X
Y
Z
Total
-3.8158
1.6140
9.1230
10.0197
Quadrupole moment
XX
YY
ZZ
XY
XZ
YZ
-141.7454
-173.3819
-182.2096
2.6463
-14.1142
-12.1100
JOB
|
Energies
Energy
Value
Units
SCF Done:
-2113.37414280
Eh
Energy
Value
Units
HF
-2113.3741428
Eh
Mulliken charges
Dipole moment (Debye)
Dipole moment
X
Y
Z
Total
-3.8158
1.6140
9.1230
10.0197
Quadrupole moment
XX
YY
ZZ
XY
XZ
YZ
-141.7454
-173.3819
-182.2096
2.6463
-14.1142
-12.1100
JOB
|
Energies
Energy
Value
Units
SCF Done:
-2113.37414280
Eh
Energy
Value
Units
HF
-2113.3741428
Eh
Mulliken charges
Dipole moment (Debye)
Dipole moment
X
Y
Z
Total
-3.8158
1.6140
9.1230
10.0197
Quadrupole moment
XX
YY
ZZ
XY
XZ
YZ
-141.7454
-173.3819
-182.2096
2.6463
-14.1142
-12.1100
Final Excitation Energies
no.
Type
Energy (eV)
Wavelength (nm)
Osc.
s^2
Orbitals
JOB
|
Energies
Energy
Value
Units
SCF Done:
-2113.47730117
Eh
Energy
Value
Units
HF
-2113.4773012
Eh
Mulliken charges
Dipole moment (Debye)
Dipole moment
X
Y
Z
Total
-3.7674
1.4487
9.1885
10.0360
Quadrupole moment
XX
YY
ZZ
XY
XZ
YZ
-142.0568
-172.3705
-181.6234
2.6160
-14.3500
-11.8021
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