GENERAL INFO

Title: dichlorvos_CONF6_water
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/387699
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: -1719.56113160 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.5490 3.7937 2.8840 4.7970

Quadrupole moment

XX YY ZZ XY XZ YZ
-89.8571 -85.1562 -80.8947 -9.6791 -11.4075 -8.2208

JOB |

Energies

Energy Value Units
SCF Done: -1719.56113160 Eh
Zero-point correction 0.119275 Eh
Thermal correction to Energy 0.133079 Eh
Thermal correction to Enthalpy 0.134024 Eh
Thermal correction to Gibbs Free Energy 0.075332 Eh
Sum of electronic and zero-point Energies -1719.441857 Eh
Sum of electronic and thermal Energies -1719.428052 Eh
Sum of electronic and thermal Enthalpies -1719.427108 Eh
Sum of electronic and thermal Free Energies -1719.485799 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.5490 3.7937 2.8840 4.7970

Quadrupole moment

XX YY ZZ XY XZ YZ
-89.8571 -85.1562 -80.8947 -9.6791 -11.4075 -8.2208

JOB |

Energies

Energy Value Units
SCF Done: -1719.56113160 Eh

Energy Value Units
HF -1719.5611316 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.5490 3.7937 2.8840 4.7970

Quadrupole moment

XX YY ZZ XY XZ YZ
-89.8571 -85.1562 -80.8947 -9.6791 -11.4075 -8.2208

JOB |

Energies

Energy Value Units
SCF Done: -1719.56113160 Eh

Energy Value Units
HF -1719.5611316 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.5490 3.7937 2.8840 4.7970

Quadrupole moment

XX YY ZZ XY XZ YZ
-89.8571 -85.1562 -80.8947 -9.6791 -11.4075 -8.2208

Final Excitation Energies

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

JOB |

Energies

Energy Value Units
SCF Done: -1719.64554051 Eh

Energy Value Units
HF -1719.6455405 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.6784 3.8882 2.7999 4.8392

Quadrupole moment

XX YY ZZ XY XZ YZ
-89.0683 -84.7937 -80.1727 -9.7542 -10.9473 -8.0100

Report data Creative Commons License
This HTML file Creative Commons License