GENERAL INFO

Title: dichlorvos_CONF7_water
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/387698
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: -1719.56008681 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.2323 1.8956 5.0957 5.8773

Quadrupole moment

XX YY ZZ XY XZ YZ
-82.5968 -78.7491 -89.4585 -7.6111 -16.3666 -4.7270

JOB |

Energies

Energy Value Units
SCF Done: -1719.56008681 Eh
Zero-point correction 0.119111 Eh
Thermal correction to Energy 0.133024 Eh
Thermal correction to Enthalpy 0.133968 Eh
Thermal correction to Gibbs Free Energy 0.074466 Eh
Sum of electronic and zero-point Energies -1719.440976 Eh
Sum of electronic and thermal Energies -1719.427063 Eh
Sum of electronic and thermal Enthalpies -1719.426119 Eh
Sum of electronic and thermal Free Energies -1719.485621 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.2323 1.8956 5.0957 5.8773

Quadrupole moment

XX YY ZZ XY XZ YZ
-82.5967 -78.7491 -89.4586 -7.6111 -16.3666 -4.7270

JOB |

Energies

Energy Value Units
SCF Done: -1719.56008681 Eh

Energy Value Units
HF -1719.5600868 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.2323 1.8956 5.0957 5.8773

Quadrupole moment

XX YY ZZ XY XZ YZ
-82.5967 -78.7491 -89.4585 -7.6111 -16.3666 -4.7270

JOB |

Energies

Energy Value Units
SCF Done: -1719.56008681 Eh

Energy Value Units
HF -1719.5600868 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.2323 1.8956 5.0957 5.8773

Quadrupole moment

XX YY ZZ XY XZ YZ
-82.5967 -78.7491 -89.4585 -7.6111 -16.3666 -4.7270

Final Excitation Energies

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

JOB |

Energies

Energy Value Units
SCF Done: -1719.64459755 Eh

Energy Value Units
HF -1719.6445976 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.2053 2.0306 4.9955 5.8260

Quadrupole moment

XX YY ZZ XY XZ YZ
-82.3375 -78.4520 -88.5889 -7.6600 -15.8203 -4.8469

Report data Creative Commons License
This HTML file Creative Commons License