GENERAL INFO

Title: Dimethylvinphos_Z_CONF56_octanol
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/388527
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: -2410.32673775 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.6448 0.3652 -0.3610 1.7231

Quadrupole moment

XX YY ZZ XY XZ YZ
-124.3724 -128.5915 -138.4386 1.1486 -5.3701 -4.8701

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Energies

Energy Value Units
SCF Done: -2410.32673775 Eh
Zero-point correction 0.190219 Eh
Thermal correction to Energy 0.209834 Eh
Thermal correction to Enthalpy 0.210778 Eh
Thermal correction to Gibbs Free Energy 0.139543 Eh
Sum of electronic and zero-point Energies -2410.136519 Eh
Sum of electronic and thermal Energies -2410.116904 Eh
Sum of electronic and thermal Enthalpies -2410.115960 Eh
Sum of electronic and thermal Free Energies -2410.187195 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.6448 0.3652 -0.3610 1.7231

Quadrupole moment

XX YY ZZ XY XZ YZ
-124.3724 -128.5915 -138.4386 1.1486 -5.3701 -4.8701

JOB |

Energies

Energy Value Units
SCF Done: -2410.32673775 Eh

Energy Value Units
HF -2410.3267378 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.6448 0.3652 -0.3610 1.7231

Quadrupole moment

XX YY ZZ XY XZ YZ
-124.3724 -128.5915 -138.4386 1.1486 -5.3701 -4.8701

JOB |

Energies

Energy Value Units
SCF Done: -2410.32673775 Eh

Energy Value Units
HF -2410.3267378 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.6448 0.3652 -0.3610 1.7231

Quadrupole moment

XX YY ZZ XY XZ YZ
-124.3724 -128.5915 -138.4386 1.1486 -5.3701 -4.8701

Final Excitation Energies

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

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Energies

Energy Value Units
SCF Done: -2410.43198305 Eh

Energy Value Units
HF -2410.431983 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.5772 0.2587 -0.0818 1.6004

Quadrupole moment

XX YY ZZ XY XZ YZ
-124.3434 -127.7363 -137.6181 1.6287 -5.7140 -5.2332

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