GENERAL INFO
Title:
flufenoxystrobin_CONF142_octanol
Browse item:
https://iochem-bd.bsc.es:443/browse/handle/100/233775
Program:
Gaussian 16 EM64L-G16RevC.01
Author:
Pulgar Rubio, Antonio
Formula:
C19H16ClF3O4
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
n-Octanol
Eps= 9.862900
Eps(inf)= 2.043470
JOB
|
Energies
Energy
Value
Units
SCF Done:
-1794.73440324
Eh
Mulliken charges
Dipole moment (Debye)
Dipole moment
X
Y
Z
Total
-3.9507
-0.0040
-1.4614
4.2123
Quadrupole moment
XX
YY
ZZ
XY
XZ
YZ
-175.7650
-164.4701
-145.7061
-3.3578
4.9272
-14.0479
JOB
|
Energies
Energy
Value
Units
SCF Done:
-1794.73440324
Eh
Zero-point correction
0.316266
Eh
Thermal correction to Energy
0.341847
Eh
Thermal correction to Enthalpy
0.342791
Eh
Thermal correction to Gibbs Free Energy
0.257253
Eh
Sum of electronic and zero-point Energies
-1794.418137
Eh
Sum of electronic and thermal Energies
-1794.392556
Eh
Sum of electronic and thermal Enthalpies
-1794.391612
Eh
Sum of electronic and thermal Free Energies
-1794.477151
Eh
IR spectrum
Selected frequency:
.... select ....
Base
12.9939
18.3586
30.1747
43.2095
49.9533
55.0633
66.0178
80.7790
94.5925
107.4466
121.5743
126.8363
131.3734
151.0245
161.5943
165.7693
174.6854
185.4143
197.9203
238.9385
261.4670
284.5581
299.7762
308.3075
314.7421
341.1828
371.2277
378.5468
391.4887
408.6527
418.5416
430.5419
446.6147
472.1934
515.0649
525.8085
553.5165
558.4099
584.5639
601.1362
630.4301
631.2541
647.8026
703.1708
715.6639
731.7684
751.1160
768.2540
783.5642
790.0296
806.8866
821.7525
851.6196
875.7511
902.9040
910.6400
926.1144
966.0955
967.6657
972.3029
989.9828
1000.6207
1002.4504
1009.0979
1035.1188
1055.6117
1064.5776
1075.3351
1076.3806
1097.3745
1124.1733
1144.1953
1170.1985
1173.3497
1182.3100
1183.2501
1198.9150
1210.5001
1231.4818
1241.5793
1275.6195
1277.7391
1285.3575
1301.9421
1311.1023
1320.0593
1335.8334
1340.7855
1408.7620
1411.5965
1434.4353
1471.3740
1475.9324
1477.8174
1480.9821
1483.3470
1485.0067
1487.4965
1507.8689
1519.3761
1525.7994
1601.3682
1610.7545
1630.2974
1638.1590
1643.0173
1703.5812
3036.0255
3047.2219
3053.2887
3105.7561
3112.3709
3124.0965
3155.8230
3159.5416
3161.7888
3163.2254
3168.4762
3178.5577
3189.0630
3200.2860
3207.3544
3215.1667
Mulliken charges
Dipole moment (Debye)
Dipole moment
X
Y
Z
Total
-3.9507
-0.0040
-1.4614
4.2123
Quadrupole moment
XX
YY
ZZ
XY
XZ
YZ
-175.7650
-164.4701
-145.7061
-3.3578
4.9272
-14.0479
JOB
|
Energies
Energy
Value
Units
SCF Done:
-1794.73440324
Eh
Energy
Value
Units
HF
-1794.7344032
Eh
Mulliken charges
Dipole moment (Debye)
Dipole moment
X
Y
Z
Total
-3.9507
-0.0040
-1.4614
4.2123
Quadrupole moment
XX
YY
ZZ
XY
XZ
YZ
-175.7650
-164.4701
-145.7061
-3.3578
4.9272
-14.0479
JOB
|
Energies
Energy
Value
Units
SCF Done:
-1794.73440324
Eh
Energy
Value
Units
HF
-1794.7344032
Eh
Mulliken charges
Dipole moment (Debye)
Dipole moment
X
Y
Z
Total
-3.9507
-0.0040
-1.4614
4.2123
Quadrupole moment
XX
YY
ZZ
XY
XZ
YZ
-175.7650
-164.4701
-145.7061
-3.3578
4.9272
-14.0479
Final Excitation Energies
no.
Type
Energy (eV)
Wavelength (nm)
Osc.
s^2
Orbitals
JOB
|
Energies
Energy
Value
Units
SCF Done:
-1794.83081150
Eh
Energy
Value
Units
HF
-1794.8308115
Eh
Mulliken charges
Dipole moment (Debye)
Dipole moment
X
Y
Z
Total
-3.9266
-0.1632
-1.5075
4.2092
Quadrupole moment
XX
YY
ZZ
XY
XZ
YZ
-174.4959
-164.3384
-145.6401
-3.0213
4.8422
-13.9368
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