GENERAL INFO

Title: fosamine_CONF13_water
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/379787
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: -816.434993742 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.1675 0.9569 2.6100 3.5251

Quadrupole moment

XX YY ZZ XY XZ YZ
-51.3693 -52.2151 -69.6072 -2.7666 -6.2293 15.1307

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Energies

Energy Value Units
SCF Done: -816.434993743 Eh
Zero-point correction 0.126926 Eh
Thermal correction to Energy 0.137891 Eh
Thermal correction to Enthalpy 0.138835 Eh
Thermal correction to Gibbs Free Energy 0.089815 Eh
Sum of electronic and zero-point Energies -816.308068 Eh
Sum of electronic and thermal Energies -816.297103 Eh
Sum of electronic and thermal Enthalpies -816.296159 Eh
Sum of electronic and thermal Free Energies -816.345178 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.1675 0.9569 2.6100 3.5251

Quadrupole moment

XX YY ZZ XY XZ YZ
-51.3694 -52.2151 -69.6072 -2.7666 -6.2293 15.1307

JOB |

Energies

Energy Value Units
SCF Done: -816.434993742 Eh

Energy Value Units
HF -816.4349937 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.1675 0.9569 2.6100 3.5251

Quadrupole moment

XX YY ZZ XY XZ YZ
-51.3693 -52.2151 -69.6072 -2.7666 -6.2293 15.1307

JOB |

Energies

Energy Value Units
SCF Done: -816.434993742 Eh

Energy Value Units
HF -816.4349937 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.1675 0.9569 2.6100 3.5251

Quadrupole moment

XX YY ZZ XY XZ YZ
-51.3693 -52.2151 -69.6072 -2.7666 -6.2293 15.1307

Final Excitation Energies

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

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Energies

Energy Value Units
SCF Done: -816.499170663 Eh

Energy Value Units
HF -816.4991707 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.0939 0.8425 2.4156 3.3059

Quadrupole moment

XX YY ZZ XY XZ YZ
-50.9429 -52.0287 -68.7353 -2.6092 -6.1766 15.1313

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