GENERAL INFO

Title: Dimethylvinphos_E_CONF87_octanol
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/388540
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: -2410.32441221 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.0855 -1.5274 -5.5952 5.9007

Quadrupole moment

XX YY ZZ XY XZ YZ
-136.0364 -132.6876 -132.3541 -5.7575 18.1071 6.1963

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Energies

Energy Value Units
SCF Done: -2410.32441221 Eh
Zero-point correction 0.190091 Eh
Thermal correction to Energy 0.209701 Eh
Thermal correction to Enthalpy 0.210645 Eh
Thermal correction to Gibbs Free Energy 0.138954 Eh
Sum of electronic and zero-point Energies -2410.134321 Eh
Sum of electronic and thermal Energies -2410.114711 Eh
Sum of electronic and thermal Enthalpies -2410.113767 Eh
Sum of electronic and thermal Free Energies -2410.185459 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.0855 -1.5274 -5.5952 5.9007

Quadrupole moment

XX YY ZZ XY XZ YZ
-136.0364 -132.6876 -132.3541 -5.7575 18.1071 6.1963

JOB |

Energies

Energy Value Units
SCF Done: -2410.32441221 Eh

Energy Value Units
HF -2410.3244122 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.0855 -1.5274 -5.5952 5.9007

Quadrupole moment

XX YY ZZ XY XZ YZ
-136.0364 -132.6876 -132.3541 -5.7575 18.1071 6.1963

JOB |

Energies

Energy Value Units
SCF Done: -2410.32441221 Eh

Energy Value Units
HF -2410.3244122 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.0855 -1.5274 -5.5952 5.9007

Quadrupole moment

XX YY ZZ XY XZ YZ
-136.0364 -132.6876 -132.3541 -5.7575 18.1071 6.1963

Final Excitation Energies

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

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Energies

Energy Value Units
SCF Done: -2410.42954352 Eh

Energy Value Units
HF -2410.4295435 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.0534 -1.3496 -5.5138 5.7734

Quadrupole moment

XX YY ZZ XY XZ YZ
-135.6313 -132.3409 -131.5511 -5.9964 17.7886 6.3007

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