GENERAL INFO

Title: Mevinphos_Z_CONF32_water
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/388168
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: -1067.61866895 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.9139 3.6532 -5.6835 6.8179

Quadrupole moment

XX YY ZZ XY XZ YZ
-66.0900 -75.6397 -98.7730 -7.0258 8.9349 1.8018

JOB |

Energies

Energy Value Units
SCF Done: -1067.61866895 Eh
Zero-point correction 0.208039 Eh
Thermal correction to Energy 0.225337 Eh
Thermal correction to Enthalpy 0.226281 Eh
Thermal correction to Gibbs Free Energy 0.161100 Eh
Sum of electronic and zero-point Energies -1067.410630 Eh
Sum of electronic and thermal Energies -1067.393332 Eh
Sum of electronic and thermal Enthalpies -1067.392388 Eh
Sum of electronic and thermal Free Energies -1067.457569 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.9139 3.6532 -5.6835 6.8179

Quadrupole moment

XX YY ZZ XY XZ YZ
-66.0900 -75.6397 -98.7730 -7.0258 8.9349 1.8018

JOB |

Energies

Energy Value Units
SCF Done: -1067.61866895 Eh

Energy Value Units
HF -1067.6186689 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.9139 3.6532 -5.6835 6.8179

Quadrupole moment

XX YY ZZ XY XZ YZ
-66.0900 -75.6397 -98.7730 -7.0258 8.9349 1.8018

JOB |

Energies

Energy Value Units
SCF Done: -1067.61866895 Eh

Energy Value Units
HF -1067.6186689 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.9139 3.6532 -5.6835 6.8179

Quadrupole moment

XX YY ZZ XY XZ YZ
-66.0900 -75.6397 -98.7730 -7.0258 8.9349 1.8018

Final Excitation Energies

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

JOB |

Energies

Energy Value Units
SCF Done: -1067.70951228 Eh

Energy Value Units
HF -1067.7095123 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.9264 3.5205 -5.6648 6.7337

Quadrupole moment

XX YY ZZ XY XZ YZ
-65.9246 -75.2568 -98.0442 -6.1910 8.9712 1.5903

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