GENERAL INFO

Title: Heptenophos_CONF24_water
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/388342
Program: Gaussian 16 EM64L-G16RevC.01
Author: Pulgar Rubio, Antonio
Formula: C9H12ClO4P
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: -1452.90030613 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.1628 2.3311 1.9416 3.0382

Quadrupole moment

XX YY ZZ XY XZ YZ
-95.9213 -103.9838 -96.3106 12.4190 11.0827 -11.4782

JOB |

Energies

Energy Value Units
SCF Done: -1452.90030613 Eh
Zero-point correction 0.203222 Eh
Thermal correction to Energy 0.219476 Eh
Thermal correction to Enthalpy 0.220420 Eh
Thermal correction to Gibbs Free Energy 0.156952 Eh
Sum of electronic and zero-point Energies -1452.697084 Eh
Sum of electronic and thermal Energies -1452.680830 Eh
Sum of electronic and thermal Enthalpies -1452.679886 Eh
Sum of electronic and thermal Free Energies -1452.743355 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.1628 2.3311 1.9416 3.0382

Quadrupole moment

XX YY ZZ XY XZ YZ
-95.9213 -103.9838 -96.3106 12.4190 11.0827 -11.4782

JOB |

Energies

Energy Value Units
SCF Done: -1452.90030613 Eh

Energy Value Units
HF -1452.9003061 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.1628 2.3311 1.9416 3.0382

Quadrupole moment

XX YY ZZ XY XZ YZ
-95.9213 -103.9838 -96.3106 12.4190 11.0827 -11.4782

JOB |

Energies

Energy Value Units
SCF Done: -1452.90030613 Eh

Energy Value Units
HF -1452.9003061 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.1628 2.3311 1.9416 3.0382

Quadrupole moment

XX YY ZZ XY XZ YZ
-95.9213 -103.9838 -96.3106 12.4190 11.0827 -11.4782

Final Excitation Energies

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

JOB |

Energies

Energy Value Units
SCF Done: -1452.99109097 Eh

Energy Value Units
HF -1452.991091 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.3326 2.3770 1.8514 3.0312

Quadrupole moment

XX YY ZZ XY XZ YZ
-95.1820 -103.8247 -95.6786 12.4886 10.7653 -11.1790

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