GENERAL INFO

Title: fosamine_CONF48_gas
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/379796
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

JOB |

Energies

Energy Value Units
SCF Done: -816.408784236 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.7116 0.5951 0.8131 1.2336

Quadrupole moment

XX YY ZZ XY XZ YZ
-45.9973 -66.2927 -61.9917 -1.5967 1.5097 -9.6324

JOB |

Energies

Energy Value Units
SCF Done: -816.408784236 Eh
Zero-point correction 0.127188 Eh
Thermal correction to Energy 0.138456 Eh
Thermal correction to Enthalpy 0.139401 Eh
Thermal correction to Gibbs Free Energy 0.089393 Eh
Sum of electronic and zero-point Energies -816.281597 Eh
Sum of electronic and thermal Energies -816.270328 Eh
Sum of electronic and thermal Enthalpies -816.269384 Eh
Sum of electronic and thermal Free Energies -816.319391 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.7116 0.5951 0.8131 1.2336

Quadrupole moment

XX YY ZZ XY XZ YZ
-45.9973 -66.2927 -61.9917 -1.5967 1.5097 -9.6324

JOB |

Energies

Energy Value Units
SCF Done: -816.408784236 Eh

Energy Value Units
HF -816.4087842 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.7116 0.5951 0.8131 1.2336

Quadrupole moment

XX YY ZZ XY XZ YZ
-45.9973 -66.2927 -61.9917 -1.5967 1.5097 -9.6324

JOB |

Energies

Energy Value Units
SCF Done: -816.408784236 Eh

Energy Value Units
HF -816.4087842 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.7116 0.5951 0.8131 1.2336

Quadrupole moment

XX YY ZZ XY XZ YZ
-45.9973 -66.2927 -61.9917 -1.5967 1.5097 -9.6324

Final Excitation Energies

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

JOB |

Energies

Energy Value Units
SCF Done: -816.476461699 Eh

Energy Value Units
HF -816.4764617 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.5365 0.5152 0.7748 1.0740

Quadrupole moment

XX YY ZZ XY XZ YZ
-45.9388 -65.8893 -61.1849 -1.6275 1.4521 -9.3540

Report data Creative Commons License
This HTML file Creative Commons License