GENERAL INFO

Title: Dimethylvinphos_Z_CONF39_water
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/388523
Program: Gaussian 16 EM64L-G16RevC.01
Author: Pulgar Rubio, Antonio
Formula: C10H10Cl3O4P
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

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Energies

Energy Value Units
SCF Done: -2410.31810522 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.3396 0.1984 -7.5310 7.6518

Quadrupole moment

XX YY ZZ XY XZ YZ
-123.6933 -132.1958 -131.7511 6.4047 0.0919 -10.8722

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Energies

Energy Value Units
SCF Done: -2410.31810522 Eh
Zero-point correction 0.189842 Eh
Thermal correction to Energy 0.209614 Eh
Thermal correction to Enthalpy 0.210558 Eh
Thermal correction to Gibbs Free Energy 0.138017 Eh
Sum of electronic and zero-point Energies -2410.128263 Eh
Sum of electronic and thermal Energies -2410.108492 Eh
Sum of electronic and thermal Enthalpies -2410.107547 Eh
Sum of electronic and thermal Free Energies -2410.180088 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.3396 0.1984 -7.5310 7.6518

Quadrupole moment

XX YY ZZ XY XZ YZ
-123.6933 -132.1958 -131.7511 6.4047 0.0919 -10.8722

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Energies

Energy Value Units
SCF Done: -2410.31810522 Eh

Energy Value Units
HF -2410.3181052 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.3396 0.1984 -7.5310 7.6518

Quadrupole moment

XX YY ZZ XY XZ YZ
-123.6933 -132.1958 -131.7511 6.4047 0.0919 -10.8722

JOB |

Energies

Energy Value Units
SCF Done: -2410.31810522 Eh

Energy Value Units
HF -2410.3181052 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.3396 0.1984 -7.5310 7.6518

Quadrupole moment

XX YY ZZ XY XZ YZ
-123.6933 -132.1958 -131.7511 6.4047 0.0919 -10.8722

Final Excitation Energies

no. Type Energy (eV) Wavelength (nm) Osc. s^2 Orbitals

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Energies

Energy Value Units
SCF Done: -2410.42270400 Eh

Energy Value Units
HF -2410.422704 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.4649 0.1372 -7.3428 7.4888

Quadrupole moment

XX YY ZZ XY XZ YZ
-123.1807 -131.7439 -130.9276 6.6468 0.3733 -10.5924

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