GENERAL INFO

Title: fosamine_CONF2_octanol
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/379790
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: -816.432500270 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.6839 0.1733 -2.2811 2.3877

Quadrupole moment

XX YY ZZ XY XZ YZ
-42.2125 -69.5958 -61.1823 -10.6046 -1.1262 8.3230

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Energies

Energy Value Units
SCF Done: -816.432500270 Eh
Zero-point correction 0.126792 Eh
Thermal correction to Energy 0.137874 Eh
Thermal correction to Enthalpy 0.138819 Eh
Thermal correction to Gibbs Free Energy 0.088984 Eh
Sum of electronic and zero-point Energies -816.305708 Eh
Sum of electronic and thermal Energies -816.294626 Eh
Sum of electronic and thermal Enthalpies -816.293682 Eh
Sum of electronic and thermal Free Energies -816.343516 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.6839 0.1733 -2.2811 2.3877

Quadrupole moment

XX YY ZZ XY XZ YZ
-42.2125 -69.5958 -61.1823 -10.6046 -1.1262 8.3230

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Energies

Energy Value Units
SCF Done: -816.432500270 Eh

Energy Value Units
HF -816.4325003 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.6839 0.1733 -2.2811 2.3877

Quadrupole moment

XX YY ZZ XY XZ YZ
-42.2125 -69.5958 -61.1823 -10.6046 -1.1262 8.3230

JOB |

Energies

Energy Value Units
SCF Done: -816.432500270 Eh

Energy Value Units
HF -816.4325003 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.6839 0.1733 -2.2811 2.3877

Quadrupole moment

XX YY ZZ XY XZ YZ
-42.2125 -69.5958 -61.1823 -10.6046 -1.1262 8.3230

Final Excitation Energies

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

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Energies

Energy Value Units
SCF Done: -816.497453364 Eh

Energy Value Units
HF -816.4974534 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.7473 0.1795 -2.1749 2.3067

Quadrupole moment

XX YY ZZ XY XZ YZ
-42.4300 -68.9395 -60.2830 -10.5728 -1.1596 8.0140

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