GENERAL INFO

Title: fosamine_CONF1_octanol
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/379793
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: -816.433263370 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.7842 3.6320 0.6657 4.1010

Quadrupole moment

XX YY ZZ XY XZ YZ
-50.9978 -62.5727 -63.8526 -3.9549 -1.9276 14.4863

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Energies

Energy Value Units
SCF Done: -816.433263370 Eh
Zero-point correction 0.127076 Eh
Thermal correction to Energy 0.138116 Eh
Thermal correction to Enthalpy 0.139060 Eh
Thermal correction to Gibbs Free Energy 0.088381 Eh
Sum of electronic and zero-point Energies -816.306187 Eh
Sum of electronic and thermal Energies -816.295147 Eh
Sum of electronic and thermal Enthalpies -816.294203 Eh
Sum of electronic and thermal Free Energies -816.344883 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.7842 3.6320 0.6657 4.1010

Quadrupole moment

XX YY ZZ XY XZ YZ
-50.9978 -62.5727 -63.8526 -3.9549 -1.9276 14.4863

JOB |

Energies

Energy Value Units
SCF Done: -816.433263370 Eh

Energy Value Units
HF -816.4332634 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.7842 3.6320 0.6657 4.1010

Quadrupole moment

XX YY ZZ XY XZ YZ
-50.9978 -62.5727 -63.8526 -3.9549 -1.9276 14.4864

JOB |

Energies

Energy Value Units
SCF Done: -816.433263370 Eh

Energy Value Units
HF -816.4332634 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.7842 3.6320 0.6657 4.1010

Quadrupole moment

XX YY ZZ XY XZ YZ
-50.9978 -62.5727 -63.8526 -3.9549 -1.9276 14.4864

Final Excitation Energies

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

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Energies

Energy Value Units
SCF Done: -816.498568460 Eh

Energy Value Units
HF -816.4985685 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.7380 3.3530 0.5887 3.8222

Quadrupole moment

XX YY ZZ XY XZ YZ
-50.7329 -61.7952 -63.2041 -3.6499 -2.0862 14.4159

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