GENERAL INFO

Title: Dimethylvinphos_E_CONF15_water
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/388539
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: -2410.31705326 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.2700 -2.6571 2.8341 4.0872

Quadrupole moment

XX YY ZZ XY XZ YZ
-133.1249 -126.5214 -138.8453 0.2754 -18.6836 -5.1336

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Energies

Energy Value Units
SCF Done: -2410.31705327 Eh
Zero-point correction 0.190181 Eh
Thermal correction to Energy 0.209755 Eh
Thermal correction to Enthalpy 0.210699 Eh
Thermal correction to Gibbs Free Energy 0.139500 Eh
Sum of electronic and zero-point Energies -2410.126872 Eh
Sum of electronic and thermal Energies -2410.107298 Eh
Sum of electronic and thermal Enthalpies -2410.106354 Eh
Sum of electronic and thermal Free Energies -2410.177553 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.2700 -2.6571 2.8341 4.0872

Quadrupole moment

XX YY ZZ XY XZ YZ
-133.1249 -126.5214 -138.8453 0.2754 -18.6836 -5.1336

JOB |

Energies

Energy Value Units
SCF Done: -2410.31705327 Eh

Energy Value Units
HF -2410.3170533 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.2700 -2.6571 2.8341 4.0872

Quadrupole moment

XX YY ZZ XY XZ YZ
-133.1249 -126.5214 -138.8453 0.2754 -18.6836 -5.1336

JOB |

Energies

Energy Value Units
SCF Done: -2410.31705326 Eh

Energy Value Units
HF -2410.3170533 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.2700 -2.6571 2.8341 4.0872

Quadrupole moment

XX YY ZZ XY XZ YZ
-133.1249 -126.5214 -138.8453 0.2754 -18.6836 -5.1336

Final Excitation Energies

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

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Energies

Energy Value Units
SCF Done: -2410.42135383 Eh

Energy Value Units
HF -2410.4213538 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.0336 -2.6299 2.9406 4.0782

Quadrupole moment

XX YY ZZ XY XZ YZ
-131.8523 -126.1560 -138.2708 0.4374 -18.3809 -5.1035

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