GENERAL INFO

Title: Dimethylvinphos_E_CONF39_water
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/388537
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 Water
Eps= 78.355300
Eps(inf)= 1.777849

JOB |

Energies

Energy Value Units
SCF Done: -2410.31751627 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.7235 -0.9433 2.4538 3.7853

Quadrupole moment

XX YY ZZ XY XZ YZ
-141.6080 -136.5652 -127.3008 -11.5538 -19.2217 -7.8891

JOB |

Energies

Energy Value Units
SCF Done: -2410.31751627 Eh
Zero-point correction 0.190356 Eh
Thermal correction to Energy 0.209841 Eh
Thermal correction to Enthalpy 0.210785 Eh
Thermal correction to Gibbs Free Energy 0.140221 Eh
Sum of electronic and zero-point Energies -2410.127160 Eh
Sum of electronic and thermal Energies -2410.107675 Eh
Sum of electronic and thermal Enthalpies -2410.106731 Eh
Sum of electronic and thermal Free Energies -2410.177295 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.7235 -0.9433 2.4538 3.7853

Quadrupole moment

XX YY ZZ XY XZ YZ
-141.6080 -136.5652 -127.3008 -11.5538 -19.2217 -7.8891

JOB |

Energies

Energy Value Units
SCF Done: -2410.31751627 Eh

Energy Value Units
HF -2410.3175163 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.7235 -0.9433 2.4538 3.7853

Quadrupole moment

XX YY ZZ XY XZ YZ
-141.6080 -136.5652 -127.3008 -11.5538 -19.2217 -7.8891

JOB |

Energies

Energy Value Units
SCF Done: -2410.31751627 Eh

Energy Value Units
HF -2410.3175163 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.7235 -0.9433 2.4538 3.7853

Quadrupole moment

XX YY ZZ XY XZ YZ
-141.6080 -136.5652 -127.3008 -11.5538 -19.2217 -7.8891

Final Excitation Energies

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

JOB |

Energies

Energy Value Units
SCF Done: -2410.42176941 Eh

Energy Value Units
HF -2410.4217694 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.6266 -0.7791 2.3878 3.6342

Quadrupole moment

XX YY ZZ XY XZ YZ
-141.0587 -136.3179 -126.5754 -11.6974 -18.7791 -7.8545

Report data Creative Commons License
This HTML file Creative Commons License