GENERAL INFO

Title: Heptenophos_CONF10_water
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/388344
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: -1452.90031876 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.0796 -1.2406 -4.8131 5.0863

Quadrupole moment

XX YY ZZ XY XZ YZ
-92.3402 -96.3114 -105.0918 -8.4173 18.1334 5.9969

JOB |

Energies

Energy Value Units
SCF Done: -1452.90031876 Eh
Zero-point correction 0.203454 Eh
Thermal correction to Energy 0.219635 Eh
Thermal correction to Enthalpy 0.220580 Eh
Thermal correction to Gibbs Free Energy 0.157448 Eh
Sum of electronic and zero-point Energies -1452.696865 Eh
Sum of electronic and thermal Energies -1452.680683 Eh
Sum of electronic and thermal Enthalpies -1452.679739 Eh
Sum of electronic and thermal Free Energies -1452.742871 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.0796 -1.2406 -4.8131 5.0863

Quadrupole moment

XX YY ZZ XY XZ YZ
-92.3402 -96.3114 -105.0918 -8.4173 18.1334 5.9969

JOB |

Energies

Energy Value Units
SCF Done: -1452.90031876 Eh

Energy Value Units
HF -1452.9003188 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.0796 -1.2406 -4.8131 5.0863

Quadrupole moment

XX YY ZZ XY XZ YZ
-92.3402 -96.3114 -105.0918 -8.4173 18.1334 5.9969

JOB |

Energies

Energy Value Units
SCF Done: -1452.90031876 Eh

Energy Value Units
HF -1452.9003188 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.0796 -1.2406 -4.8131 5.0863

Quadrupole moment

XX YY ZZ XY XZ YZ
-92.3402 -96.3114 -105.0918 -8.4173 18.1334 5.9969

Final Excitation Energies

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

JOB |

Energies

Energy Value Units
SCF Done: -1452.99109654 Eh

Energy Value Units
HF -1452.9910965 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.1193 -1.0779 -4.7264 4.9753

Quadrupole moment

XX YY ZZ XY XZ YZ
-92.0808 -96.1260 -104.3823 -8.6416 17.6884 6.0542

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