GENERAL INFO

Title: Mevinphos_E_CONF31_water
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/388186
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: -1067.61855254 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.3105 -0.5499 -5.9133 6.3724

Quadrupole moment

XX YY ZZ XY XZ YZ
-74.8585 -84.5065 -94.8020 -17.4078 -8.4364 -6.2330

JOB |

Energies

Energy Value Units
SCF Done: -1067.61855254 Eh
Zero-point correction 0.207782 Eh
Thermal correction to Energy 0.225299 Eh
Thermal correction to Enthalpy 0.226243 Eh
Thermal correction to Gibbs Free Energy 0.160042 Eh
Sum of electronic and zero-point Energies -1067.410770 Eh
Sum of electronic and thermal Energies -1067.393254 Eh
Sum of electronic and thermal Enthalpies -1067.392310 Eh
Sum of electronic and thermal Free Energies -1067.458511 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.3105 -0.5499 -5.9133 6.3724

Quadrupole moment

XX YY ZZ XY XZ YZ
-74.8585 -84.5065 -94.8020 -17.4078 -8.4364 -6.2330

JOB |

Energies

Energy Value Units
SCF Done: -1067.61855254 Eh

Energy Value Units
HF -1067.6185525 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.3105 -0.5499 -5.9133 6.3724

Quadrupole moment

XX YY ZZ XY XZ YZ
-74.8585 -84.5065 -94.8020 -17.4078 -8.4364 -6.2330

JOB |

Energies

Energy Value Units
SCF Done: -1067.61855254 Eh

Energy Value Units
HF -1067.6185525 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.3105 -0.5499 -5.9133 6.3724

Quadrupole moment

XX YY ZZ XY XZ YZ
-74.8585 -84.5065 -94.8020 -17.4078 -8.4364 -6.2330

Final Excitation Energies

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

JOB |

Energies

Energy Value Units
SCF Done: -1067.70934563 Eh

Energy Value Units
HF -1067.7093456 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.4592 -0.3227 -5.9035 6.4034

Quadrupole moment

XX YY ZZ XY XZ YZ
-74.9280 -83.7544 -94.2993 -17.1042 -8.6260 -5.9200

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