GENERAL INFO

Title: dichlorvos_CONF9_octanol
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/387701
Program: Gaussian 16 EM64L-G16RevC.01
Author: Pulgar Rubio, Antonio
Formula: C4H7Cl2O4P
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: -1719.56383274 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.5469 0.7510 0.7120 3.6948

Quadrupole moment

XX YY ZZ XY XZ YZ
-78.0076 -74.9431 -89.9028 2.0419 6.5366 -6.8976

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Energies

Energy Value Units
SCF Done: -1719.56383274 Eh
Zero-point correction 0.119102 Eh
Thermal correction to Energy 0.133065 Eh
Thermal correction to Enthalpy 0.134009 Eh
Thermal correction to Gibbs Free Energy 0.074390 Eh
Sum of electronic and zero-point Energies -1719.444731 Eh
Sum of electronic and thermal Energies -1719.430768 Eh
Sum of electronic and thermal Enthalpies -1719.429824 Eh
Sum of electronic and thermal Free Energies -1719.489443 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.5469 0.7510 0.7120 3.6948

Quadrupole moment

XX YY ZZ XY XZ YZ
-78.0076 -74.9431 -89.9028 2.0419 6.5366 -6.8976

JOB |

Energies

Energy Value Units
SCF Done: -1719.56383274 Eh

Energy Value Units
HF -1719.5638327 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.5469 0.7510 0.7120 3.6948

Quadrupole moment

XX YY ZZ XY XZ YZ
-78.0076 -74.9431 -89.9028 2.0419 6.5366 -6.8976

JOB |

Energies

Energy Value Units
SCF Done: -1719.56383274 Eh

Energy Value Units
HF -1719.5638327 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.5469 0.7510 0.7120 3.6948

Quadrupole moment

XX YY ZZ XY XZ YZ
-78.0076 -74.9431 -89.9028 2.0419 6.5366 -6.8976

Final Excitation Energies

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

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Energies

Energy Value Units
SCF Done: -1719.64900576 Eh

Energy Value Units
HF -1719.6490058 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.4740 0.8250 0.9763 3.7017

Quadrupole moment

XX YY ZZ XY XZ YZ
-77.9638 -74.6476 -89.1137 2.1453 6.6969 -6.7118

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