GENERAL INFO

Title: fosamine_CONF1_water
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/379788
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: -816.435529108 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.5212 3.7633 0.8357 4.1442

Quadrupole moment

XX YY ZZ XY XZ YZ
-49.5875 -63.6522 -63.5726 -4.4902 -1.7571 15.1619

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Energies

Energy Value Units
SCF Done: -816.435529108 Eh
Zero-point correction 0.126782 Eh
Thermal correction to Energy 0.136930 Eh
Thermal correction to Enthalpy 0.137874 Eh
Thermal correction to Gibbs Free Energy 0.091080 Eh
Sum of electronic and zero-point Energies -816.308747 Eh
Sum of electronic and thermal Energies -816.298599 Eh
Sum of electronic and thermal Enthalpies -816.297655 Eh
Sum of electronic and thermal Free Energies -816.344449 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.5212 3.7633 0.8357 4.1442

Quadrupole moment

XX YY ZZ XY XZ YZ
-49.5875 -63.6522 -63.5726 -4.4902 -1.7571 15.1619

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Energies

Energy Value Units
SCF Done: -816.435529108 Eh

Energy Value Units
HF -816.4355291 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.5212 3.7633 0.8357 4.1442

Quadrupole moment

XX YY ZZ XY XZ YZ
-49.5875 -63.6522 -63.5726 -4.4902 -1.7571 15.1619

JOB |

Energies

Energy Value Units
SCF Done: -816.435529108 Eh

Energy Value Units
HF -816.4355291 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.5212 3.7633 0.8357 4.1442

Quadrupole moment

XX YY ZZ XY XZ YZ
-49.5875 -63.6522 -63.5726 -4.4902 -1.7571 15.1619

Final Excitation Energies

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

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Energies

Energy Value Units
SCF Done: -816.500090123 Eh

Energy Value Units
HF -816.5000901 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.4825 3.4806 0.7518 3.8571

Quadrupole moment

XX YY ZZ XY XZ YZ
-49.3022 -62.8714 -62.9182 -4.1841 -1.9294 15.1109

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