GENERAL INFO

Title: 000281246
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/175992
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C5H14NO3P
Calculation type: Geometry optimization Minimum
Method(s): RPBEPBE
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: -819.930708040 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.6172 5.7598 -0.5284 5.8169

Quadrupole moment

XX YY ZZ XY XZ YZ
-65.1002 -71.5914 -72.6415 -1.3406 2.0251 1.4246

JOB |

Energies

Energy Value Units
SCF Done: -819.930663531 Eh
Zero-point correction 0.197509 Eh
Thermal correction to Energy 0.211005 Eh
Thermal correction to Enthalpy 0.211949 Eh
Thermal correction to Gibbs Free Energy 0.156822 Eh
Sum of electronic and zero-point Energies -819.733155 Eh
Sum of electronic and thermal Energies -819.719659 Eh
Sum of electronic and thermal Enthalpies -819.718714 Eh
Sum of electronic and thermal Free Energies -819.773842 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.1948 5.6089 -0.9745 5.8169

Quadrupole moment

XX YY ZZ XY XZ YZ
-64.5498 -68.7240 -73.4704 -0.4323 1.1247 1.8109

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