GENERAL INFO

Title: fosamine_CONF13_octanol
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/379792
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 n-Octanol
Eps= 9.862900
Eps(inf)= 2.043470

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Energies

Energy Value Units
SCF Done: -816.432309588 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.0230 0.9017 2.1986 3.1208

Quadrupole moment

XX YY ZZ XY XZ YZ
-51.4748 -52.5533 -69.5056 -2.8439 -6.3391 14.0125

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Energies

Energy Value Units
SCF Done: -816.432309588 Eh
Zero-point correction 0.126867 Eh
Thermal correction to Energy 0.137947 Eh
Thermal correction to Enthalpy 0.138892 Eh
Thermal correction to Gibbs Free Energy 0.089302 Eh
Sum of electronic and zero-point Energies -816.305442 Eh
Sum of electronic and thermal Energies -816.294362 Eh
Sum of electronic and thermal Enthalpies -816.293418 Eh
Sum of electronic and thermal Free Energies -816.343008 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.0230 0.9017 2.1986 3.1208

Quadrupole moment

XX YY ZZ XY XZ YZ
-51.4748 -52.5533 -69.5056 -2.8439 -6.3391 14.0125

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Energies

Energy Value Units
SCF Done: -816.432309588 Eh

Energy Value Units
HF -816.4323096 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.0230 0.9017 2.1986 3.1208

Quadrupole moment

XX YY ZZ XY XZ YZ
-51.4748 -52.5533 -69.5057 -2.8439 -6.3391 14.0125

JOB |

Energies

Energy Value Units
SCF Done: -816.432309588 Eh

Energy Value Units
HF -816.4323096 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.0230 0.9017 2.1986 3.1208

Quadrupole moment

XX YY ZZ XY XZ YZ
-51.4748 -52.5533 -69.5057 -2.8439 -6.3391 14.0125

Final Excitation Energies

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

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Energies

Energy Value Units
SCF Done: -816.497202266 Eh

Energy Value Units
HF -816.4972023 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.9456 0.7843 2.0175 2.9104

Quadrupole moment

XX YY ZZ XY XZ YZ
-51.0884 -52.3607 -68.6413 -2.6637 -6.2780 14.0170

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