GENERAL INFO

Title: Dimethylvinphos_E_CONF41_octanol
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/388542
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

JOB |

Energies

Energy Value Units
SCF Done: -2410.32497036 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.1294 -0.9750 2.2645 3.2577

Quadrupole moment

XX YY ZZ XY XZ YZ
-139.3924 -136.2353 -127.9023 -10.5059 -18.1934 -7.0960

JOB |

Energies

Energy Value Units
SCF Done: -2410.32497036 Eh
Zero-point correction 0.190078 Eh
Thermal correction to Energy 0.209648 Eh
Thermal correction to Enthalpy 0.210592 Eh
Thermal correction to Gibbs Free Energy 0.139518 Eh
Sum of electronic and zero-point Energies -2410.134893 Eh
Sum of electronic and thermal Energies -2410.115323 Eh
Sum of electronic and thermal Enthalpies -2410.114378 Eh
Sum of electronic and thermal Free Energies -2410.185452 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.1294 -0.9750 2.2645 3.2577

Quadrupole moment

XX YY ZZ XY XZ YZ
-139.3924 -136.2353 -127.9023 -10.5059 -18.1934 -7.0960

JOB |

Energies

Energy Value Units
SCF Done: -2410.32497036 Eh

Energy Value Units
HF -2410.3249704 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.1294 -0.9750 2.2645 3.2577

Quadrupole moment

XX YY ZZ XY XZ YZ
-139.3924 -136.2353 -127.9023 -10.5059 -18.1934 -7.0960

JOB |

Energies

Energy Value Units
SCF Done: -2410.32497036 Eh

Energy Value Units
HF -2410.3249704 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.1294 -0.9750 2.2645 3.2577

Quadrupole moment

XX YY ZZ XY XZ YZ
-139.3924 -136.2353 -127.9023 -10.5059 -18.1934 -7.0960

Final Excitation Energies

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

JOB |

Energies

Energy Value Units
SCF Done: -2410.42986580 Eh

Energy Value Units
HF -2410.4298658 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.0621 -0.8064 2.1975 3.1195

Quadrupole moment

XX YY ZZ XY XZ YZ
-138.8795 -135.9419 -127.1680 -10.6449 -17.7568 -7.0484

Report data Creative Commons License
This HTML file Creative Commons License