GENERAL INFO

Title: Mevinphos_Z_CONF10_water
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/388172
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: -1067.61923257 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.5661 -2.3862 -5.1366 5.8763

Quadrupole moment

XX YY ZZ XY XZ YZ
-79.6363 -74.0148 -96.0387 3.0730 14.3535 2.0878

JOB |

Energies

Energy Value Units
SCF Done: -1067.61923257 Eh
Zero-point correction 0.208131 Eh
Thermal correction to Energy 0.225401 Eh
Thermal correction to Enthalpy 0.226345 Eh
Thermal correction to Gibbs Free Energy 0.161605 Eh
Sum of electronic and zero-point Energies -1067.411102 Eh
Sum of electronic and thermal Energies -1067.393832 Eh
Sum of electronic and thermal Enthalpies -1067.392887 Eh
Sum of electronic and thermal Free Energies -1067.457628 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.5661 -2.3862 -5.1365 5.8763

Quadrupole moment

XX YY ZZ XY XZ YZ
-79.6363 -74.0148 -96.0387 3.0730 14.3535 2.0878

JOB |

Energies

Energy Value Units
SCF Done: -1067.61923257 Eh

Energy Value Units
HF -1067.6192326 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.5661 -2.3862 -5.1365 5.8763

Quadrupole moment

XX YY ZZ XY XZ YZ
-79.6363 -74.0148 -96.0387 3.0730 14.3535 2.0878

JOB |

Energies

Energy Value Units
SCF Done: -1067.61923257 Eh

Energy Value Units
HF -1067.6192326 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.5661 -2.3862 -5.1365 5.8763

Quadrupole moment

XX YY ZZ XY XZ YZ
-79.6363 -74.0148 -96.0387 3.0730 14.3535 2.0878

Final Excitation Energies

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

JOB |

Energies

Energy Value Units
SCF Done: -1067.71026846 Eh

Energy Value Units
HF -1067.7102685 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.3947 -2.4480 -5.1477 5.8682

Quadrupole moment

XX YY ZZ XY XZ YZ
-78.5981 -73.9151 -95.5057 2.6391 14.2572 1.8587

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