GENERAL INFO

Title: Dimethylvinphos_Z_CONF58_octanol
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/388525
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: -2410.32685799 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.8564 -1.1361 2.6574 4.8192

Quadrupole moment

XX YY ZZ XY XZ YZ
-139.6287 -121.7249 -138.2170 -4.3182 15.6612 -9.4520

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Energies

Energy Value Units
SCF Done: -2410.32685799 Eh
Zero-point correction 0.190199 Eh
Thermal correction to Energy 0.209833 Eh
Thermal correction to Enthalpy 0.210778 Eh
Thermal correction to Gibbs Free Energy 0.139199 Eh
Sum of electronic and zero-point Energies -2410.136659 Eh
Sum of electronic and thermal Energies -2410.117025 Eh
Sum of electronic and thermal Enthalpies -2410.116080 Eh
Sum of electronic and thermal Free Energies -2410.187659 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.8564 -1.1361 2.6574 4.8192

Quadrupole moment

XX YY ZZ XY XZ YZ
-139.6287 -121.7249 -138.2170 -4.3182 15.6612 -9.4520

JOB |

Energies

Energy Value Units
SCF Done: -2410.32685799 Eh

Energy Value Units
HF -2410.326858 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.8564 -1.1361 2.6574 4.8192

Quadrupole moment

XX YY ZZ XY XZ YZ
-139.6287 -121.7249 -138.2170 -4.3182 15.6612 -9.4520

JOB |

Energies

Energy Value Units
SCF Done: -2410.32685799 Eh

Energy Value Units
HF -2410.326858 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.8564 -1.1361 2.6574 4.8192

Quadrupole moment

XX YY ZZ XY XZ YZ
-139.6287 -121.7249 -138.2170 -4.3182 15.6612 -9.4520

Final Excitation Energies

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

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Energies

Energy Value Units
SCF Done: -2410.43179106 Eh

Energy Value Units
HF -2410.4317911 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.6605 -1.1710 2.7411 4.7207

Quadrupole moment

XX YY ZZ XY XZ YZ
-138.5966 -121.2522 -137.6276 -4.7259 15.3491 -9.3384

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