GENERAL INFO

Title: fosamine_CONF33_octanol
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/379789
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: -816.432800368 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.2604 -4.0388 0.1935 4.0518

Quadrupole moment

XX YY ZZ XY XZ YZ
-52.1806 -60.5622 -63.8563 -1.4180 -8.9373 -12.2986

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Energies

Energy Value Units
SCF Done: -816.432800368 Eh
Zero-point correction 0.126276 Eh
Thermal correction to Energy 0.137680 Eh
Thermal correction to Enthalpy 0.138624 Eh
Thermal correction to Gibbs Free Energy 0.087446 Eh
Sum of electronic and zero-point Energies -816.306524 Eh
Sum of electronic and thermal Energies -816.295120 Eh
Sum of electronic and thermal Enthalpies -816.294176 Eh
Sum of electronic and thermal Free Energies -816.345355 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.2604 -4.0388 0.1935 4.0518

Quadrupole moment

XX YY ZZ XY XZ YZ
-52.1806 -60.5622 -63.8563 -1.4180 -8.9373 -12.2986

JOB |

Energies

Energy Value Units
SCF Done: -816.432800368 Eh

Energy Value Units
HF -816.4328004 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.2604 -4.0388 0.1935 4.0518

Quadrupole moment

XX YY ZZ XY XZ YZ
-52.1806 -60.5622 -63.8563 -1.4180 -8.9373 -12.2986

JOB |

Energies

Energy Value Units
SCF Done: -816.432800368 Eh

Energy Value Units
HF -816.4328004 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.2604 -4.0388 0.1935 4.0518

Quadrupole moment

XX YY ZZ XY XZ YZ
-52.1806 -60.5622 -63.8563 -1.4180 -8.9373 -12.2986

Final Excitation Energies

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

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Energies

Energy Value Units
SCF Done: -816.498201188 Eh

Energy Value Units
HF -816.4982012 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.3384 -3.7445 0.1478 3.7627

Quadrupole moment

XX YY ZZ XY XZ YZ
-52.0168 -59.7601 -63.1955 -1.5111 -8.9672 -12.1801

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