GENERAL INFO

Title: Dimethylvinphos_E_CONF22_octanol
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/388543
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 n-Octanol
Eps= 9.862900
Eps(inf)= 2.043470

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Energies

Energy Value Units
SCF Done: -2410.32429036 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.5281 -2.1941 -4.2614 5.4189

Quadrupole moment

XX YY ZZ XY XZ YZ
-150.5089 -129.8234 -123.0100 -4.7074 14.7523 1.6152

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Energies

Energy Value Units
SCF Done: -2410.32429036 Eh
Zero-point correction 0.189995 Eh
Thermal correction to Energy 0.209633 Eh
Thermal correction to Enthalpy 0.210577 Eh
Thermal correction to Gibbs Free Energy 0.138766 Eh
Sum of electronic and zero-point Energies -2410.134295 Eh
Sum of electronic and thermal Energies -2410.114657 Eh
Sum of electronic and thermal Enthalpies -2410.113713 Eh
Sum of electronic and thermal Free Energies -2410.185524 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.5281 -2.1941 -4.2614 5.4189

Quadrupole moment

XX YY ZZ XY XZ YZ
-150.5089 -129.8234 -123.0100 -4.7074 14.7523 1.6152

JOB |

Energies

Energy Value Units
SCF Done: -2410.32429036 Eh

Energy Value Units
HF -2410.3242904 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.5281 -2.1941 -4.2614 5.4189

Quadrupole moment

XX YY ZZ XY XZ YZ
-150.5089 -129.8234 -123.0100 -4.7074 14.7523 1.6152

JOB |

Energies

Energy Value Units
SCF Done: -2410.32429036 Eh

Energy Value Units
HF -2410.3242904 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.5281 -2.1941 -4.2614 5.4189

Quadrupole moment

XX YY ZZ XY XZ YZ
-150.5089 -129.8234 -123.0100 -4.7074 14.7523 1.6152

Final Excitation Energies

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

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Energies

Energy Value Units
SCF Done: -2410.42936673 Eh

Energy Value Units
HF -2410.4293667 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.4998 -2.0233 -4.2048 5.2937

Quadrupole moment

XX YY ZZ XY XZ YZ
-149.8330 -129.5142 -122.5200 -4.9781 14.4434 1.7560

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