GENERAL INFO

Title: dichlorvos_CONF8_water
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/387697
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 Water
Eps= 78.355300
Eps(inf)= 1.777849

JOB |

Energies

Energy Value Units
SCF Done: -1719.56006624 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.0180 -2.7883 4.9732 5.7917

Quadrupole moment

XX YY ZZ XY XZ YZ
-83.7891 -79.3728 -87.7394 -10.5069 8.7752 7.2647

JOB |

Energies

Energy Value Units
SCF Done: -1719.56006624 Eh
Zero-point correction 0.119104 Eh
Thermal correction to Energy 0.132946 Eh
Thermal correction to Enthalpy 0.133890 Eh
Thermal correction to Gibbs Free Energy 0.075465 Eh
Sum of electronic and zero-point Energies -1719.440962 Eh
Sum of electronic and thermal Energies -1719.427120 Eh
Sum of electronic and thermal Enthalpies -1719.426176 Eh
Sum of electronic and thermal Free Energies -1719.484601 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.0180 -2.7882 4.9732 5.7917

Quadrupole moment

XX YY ZZ XY XZ YZ
-83.7891 -79.3728 -87.7394 -10.5069 8.7752 7.2647

JOB |

Energies

Energy Value Units
SCF Done: -1719.56006624 Eh

Energy Value Units
HF -1719.5600662 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.0180 -2.7883 4.9732 5.7917

Quadrupole moment

XX YY ZZ XY XZ YZ
-83.7891 -79.3728 -87.7394 -10.5069 8.7752 7.2647

JOB |

Energies

Energy Value Units
SCF Done: -1719.56006624 Eh

Energy Value Units
HF -1719.5600662 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.0180 -2.7883 4.9732 5.7917

Quadrupole moment

XX YY ZZ XY XZ YZ
-83.7891 -79.3728 -87.7394 -10.5069 8.7752 7.2647

Final Excitation Energies

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

JOB |

Energies

Energy Value Units
SCF Done: -1719.64445148 Eh

Energy Value Units
HF -1719.6444515 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.9412 -2.8831 4.8351 5.7076

Quadrupole moment

XX YY ZZ XY XZ YZ
-83.8728 -78.9137 -86.8086 -10.5855 8.7637 7.1083

Report data Creative Commons License
This HTML file Creative Commons License