GENERAL INFO

Title: Mevinphos_Z_CONF30_water
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/388169
Program: Gaussian 16 EM64L-G16RevC.01
Author: Pulgar Rubio, Antonio
Formula: C7H13O6P
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: -1067.61825891 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.6727 -1.8578 2.0345 5.4245

Quadrupole moment

XX YY ZZ XY XZ YZ
-95.7289 -73.7175 -82.8592 8.5919 -1.1595 -2.9541

JOB |

Energies

Energy Value Units
SCF Done: -1067.61825891 Eh
Zero-point correction 0.207978 Eh
Thermal correction to Energy 0.225358 Eh
Thermal correction to Enthalpy 0.226302 Eh
Thermal correction to Gibbs Free Energy 0.160693 Eh
Sum of electronic and zero-point Energies -1067.410281 Eh
Sum of electronic and thermal Energies -1067.392901 Eh
Sum of electronic and thermal Enthalpies -1067.391957 Eh
Sum of electronic and thermal Free Energies -1067.457566 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.6727 -1.8578 2.0345 5.4245

Quadrupole moment

XX YY ZZ XY XZ YZ
-95.7289 -73.7175 -82.8592 8.5919 -1.1595 -2.9541

JOB |

Energies

Energy Value Units
SCF Done: -1067.61825891 Eh

Energy Value Units
HF -1067.6182589 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.6727 -1.8578 2.0345 5.4245

Quadrupole moment

XX YY ZZ XY XZ YZ
-95.7289 -73.7175 -82.8592 8.5919 -1.1595 -2.9541

JOB |

Energies

Energy Value Units
SCF Done: -1067.61825891 Eh

Energy Value Units
HF -1067.6182589 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.6727 -1.8578 2.0345 5.4245

Quadrupole moment

XX YY ZZ XY XZ YZ
-95.7289 -73.7175 -82.8592 8.5919 -1.1595 -2.9541

Final Excitation Energies

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

JOB |

Energies

Energy Value Units
SCF Done: -1067.70919851 Eh

Energy Value Units
HF -1067.7091985 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.6486 -1.7648 1.8902 5.3195

Quadrupole moment

XX YY ZZ XY XZ YZ
-94.9723 -73.7627 -82.3228 8.8368 -0.6075 -2.9362

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