GENERAL INFO

Title: Dimethylvinphos_E_CONF20_water
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/388538
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: -2410.31668514 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.7748 -0.4449 -0.1163 0.9010

Quadrupole moment

XX YY ZZ XY XZ YZ
-116.5362 -132.2417 -139.5902 -7.5429 -4.6520 -2.1465

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Energies

Energy Value Units
SCF Done: -2410.31668514 Eh
Zero-point correction 0.190054 Eh
Thermal correction to Energy 0.209712 Eh
Thermal correction to Enthalpy 0.210656 Eh
Thermal correction to Gibbs Free Energy 0.139080 Eh
Sum of electronic and zero-point Energies -2410.126632 Eh
Sum of electronic and thermal Energies -2410.106973 Eh
Sum of electronic and thermal Enthalpies -2410.106029 Eh
Sum of electronic and thermal Free Energies -2410.177605 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.7748 -0.4449 -0.1163 0.9010

Quadrupole moment

XX YY ZZ XY XZ YZ
-116.5362 -132.2417 -139.5902 -7.5429 -4.6520 -2.1465

JOB |

Energies

Energy Value Units
SCF Done: -2410.31668514 Eh

Energy Value Units
HF -2410.3166851 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.7748 -0.4449 -0.1163 0.9010

Quadrupole moment

XX YY ZZ XY XZ YZ
-116.5362 -132.2417 -139.5902 -7.5429 -4.6520 -2.1465

JOB |

Energies

Energy Value Units
SCF Done: -2410.31668514 Eh

Energy Value Units
HF -2410.3166851 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.7748 -0.4449 -0.1163 0.9010

Quadrupole moment

XX YY ZZ XY XZ YZ
-116.5362 -132.2417 -139.5902 -7.5429 -4.6520 -2.1465

Final Excitation Energies

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

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Energies

Energy Value Units
SCF Done: -2410.42113491 Eh

Energy Value Units
HF -2410.4211349 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.9091 -0.5536 0.1877 1.0809

Quadrupole moment

XX YY ZZ XY XZ YZ
-116.2260 -131.4613 -138.8221 -6.9259 -5.1480 -2.4610

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