GENERAL INFO

Title: Dimethylvinphos_Z_CONF55_water
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/388522
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: -2410.31928254 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.0670 -0.9884 2.5367 5.7521

Quadrupole moment

XX YY ZZ XY XZ YZ
-144.7999 -120.0100 -137.9521 4.8278 -17.9216 -8.6165

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Energies

Energy Value Units
SCF Done: -2410.31928254 Eh
Zero-point correction 0.190371 Eh
Thermal correction to Energy 0.209861 Eh
Thermal correction to Enthalpy 0.210805 Eh
Thermal correction to Gibbs Free Energy 0.140096 Eh
Sum of electronic and zero-point Energies -2410.128912 Eh
Sum of electronic and thermal Energies -2410.109422 Eh
Sum of electronic and thermal Enthalpies -2410.108478 Eh
Sum of electronic and thermal Free Energies -2410.179186 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.0670 -0.9884 2.5367 5.7521

Quadrupole moment

XX YY ZZ XY XZ YZ
-144.7999 -120.0100 -137.9521 4.8278 -17.9216 -8.6165

JOB |

Energies

Energy Value Units
SCF Done: -2410.31928254 Eh

Energy Value Units
HF -2410.3192825 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.0670 -0.9884 2.5367 5.7521

Quadrupole moment

XX YY ZZ XY XZ YZ
-144.7999 -120.0100 -137.9521 4.8278 -17.9216 -8.6165

JOB |

Energies

Energy Value Units
SCF Done: -2410.31928254 Eh

Energy Value Units
HF -2410.3192825 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.0670 -0.9884 2.5367 5.7521

Quadrupole moment

XX YY ZZ XY XZ YZ
-144.7999 -120.0100 -137.9521 4.8278 -17.9216 -8.6165

Final Excitation Energies

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

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Energies

Energy Value Units
SCF Done: -2410.42371429 Eh

Energy Value Units
HF -2410.4237143 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.8690 -1.0525 2.6556 5.6451

Quadrupole moment

XX YY ZZ XY XZ YZ
-143.7519 -119.4629 -137.4578 5.2271 -17.6226 -8.5140

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