GENERAL INFO

Title: fosamine_CONF21_water
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/379786
Program: Gaussian 16 EM64L-G16RevC.01
Author: Pulgar Rubio, Antonio
Formula: C3H8NO4P
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: -816.435394902 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.1129 5.3875 0.2559 5.5072

Quadrupole moment

XX YY ZZ XY XZ YZ
-46.0225 -74.5988 -57.6172 4.6915 -9.0128 -8.6060

JOB |

Energies

Energy Value Units
SCF Done: -816.435394902 Eh
Zero-point correction 0.126652 Eh
Thermal correction to Energy 0.137736 Eh
Thermal correction to Enthalpy 0.138680 Eh
Thermal correction to Gibbs Free Energy 0.089438 Eh
Sum of electronic and zero-point Energies -816.308743 Eh
Sum of electronic and thermal Energies -816.297659 Eh
Sum of electronic and thermal Enthalpies -816.296715 Eh
Sum of electronic and thermal Free Energies -816.345956 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.1129 5.3875 0.2559 5.5072

Quadrupole moment

XX YY ZZ XY XZ YZ
-46.0225 -74.5988 -57.6172 4.6915 -9.0128 -8.6060

JOB |

Energies

Energy Value Units
SCF Done: -816.435394902 Eh

Energy Value Units
HF -816.4353949 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.1129 5.3875 0.2559 5.5072

Quadrupole moment

XX YY ZZ XY XZ YZ
-46.0225 -74.5988 -57.6172 4.6915 -9.0128 -8.6060

JOB |

Energies

Energy Value Units
SCF Done: -816.435394902 Eh

Energy Value Units
HF -816.4353949 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.1129 5.3875 0.2559 5.5072

Quadrupole moment

XX YY ZZ XY XZ YZ
-46.0225 -74.5988 -57.6172 4.6915 -9.0128 -8.6060

Final Excitation Energies

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

JOB |

Energies

Energy Value Units
SCF Done: -816.499903651 Eh

Energy Value Units
HF -816.4999037 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.1720 5.0736 0.1956 5.2109

Quadrupole moment

XX YY ZZ XY XZ YZ
-45.8686 -73.6936 -56.9867 4.5737 -8.7453 -8.6393

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