GENERAL INFO

Title: Dimethylvinphos_Z_CONF57_octanol
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/388526
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: -2410.32685759 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.8572 -1.1355 2.6564 4.8191

Quadrupole moment

XX YY ZZ XY XZ YZ
-139.6293 -121.7164 -138.2224 -4.3254 15.6634 -9.4430

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Energies

Energy Value Units
SCF Done: -2410.32685759 Eh
Zero-point correction 0.190201 Eh
Thermal correction to Energy 0.209836 Eh
Thermal correction to Enthalpy 0.210780 Eh
Thermal correction to Gibbs Free Energy 0.139190 Eh
Sum of electronic and zero-point Energies -2410.136657 Eh
Sum of electronic and thermal Energies -2410.117022 Eh
Sum of electronic and thermal Enthalpies -2410.116078 Eh
Sum of electronic and thermal Free Energies -2410.187668 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.8572 -1.1355 2.6564 4.8191

Quadrupole moment

XX YY ZZ XY XZ YZ
-139.6293 -121.7164 -138.2224 -4.3254 15.6634 -9.4430

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Energies

Energy Value Units
SCF Done: -2410.32685759 Eh

Energy Value Units
HF -2410.3268576 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.8572 -1.1355 2.6564 4.8191

Quadrupole moment

XX YY ZZ XY XZ YZ
-139.6293 -121.7164 -138.2224 -4.3254 15.6634 -9.4430

JOB |

Energies

Energy Value Units
SCF Done: -2410.32685759 Eh

Energy Value Units
HF -2410.3268576 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.8572 -1.1355 2.6564 4.8191

Quadrupole moment

XX YY ZZ XY XZ YZ
-139.6293 -121.7164 -138.2224 -4.3254 15.6634 -9.4430

Final Excitation Energies

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

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Energies

Energy Value Units
SCF Done: -2410.43179218 Eh

Energy Value Units
HF -2410.4317922 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.6612 -1.1705 2.7402 4.7205

Quadrupole moment

XX YY ZZ XY XZ YZ
-138.5971 -121.2436 -137.6330 -4.7330 15.3513 -9.3295

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