GENERAL INFO

Title: fosamine_CONF17_octanol
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/379791
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

JOB |

Energies

Energy Value Units
SCF Done: -816.432582489 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.5010 2.2514 0.6839 2.7910

Quadrupole moment

XX YY ZZ XY XZ YZ
-42.4507 -71.5772 -58.7445 0.7019 -2.4051 -11.6201

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Energies

Energy Value Units
SCF Done: -816.432582489 Eh
Zero-point correction 0.126555 Eh
Thermal correction to Energy 0.137818 Eh
Thermal correction to Enthalpy 0.138762 Eh
Thermal correction to Gibbs Free Energy 0.088643 Eh
Sum of electronic and zero-point Energies -816.306028 Eh
Sum of electronic and thermal Energies -816.294765 Eh
Sum of electronic and thermal Enthalpies -816.293821 Eh
Sum of electronic and thermal Free Energies -816.343939 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.5010 2.2514 0.6839 2.7910

Quadrupole moment

XX YY ZZ XY XZ YZ
-42.4507 -71.5772 -58.7445 0.7019 -2.4051 -11.6201

JOB |

Energies

Energy Value Units
SCF Done: -816.432582489 Eh

Energy Value Units
HF -816.4325825 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.5010 2.2514 0.6839 2.7910

Quadrupole moment

XX YY ZZ XY XZ YZ
-42.4506 -71.5772 -58.7445 0.7019 -2.4051 -11.6201

JOB |

Energies

Energy Value Units
SCF Done: -816.432582489 Eh

Energy Value Units
HF -816.4325825 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.5010 2.2514 0.6839 2.7910

Quadrupole moment

XX YY ZZ XY XZ YZ
-42.4506 -71.5772 -58.7445 0.7019 -2.4051 -11.6201

Final Excitation Energies

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

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Energies

Energy Value Units
SCF Done: -816.497822222 Eh

Energy Value Units
HF -816.4978222 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.2563 2.0992 0.6348 2.5275

Quadrupole moment

XX YY ZZ XY XZ YZ
-42.3310 -71.0556 -58.0533 0.7964 -2.4413 -11.4240

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