GENERAL INFO

Title: 000281222
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/176008
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: -819.910812870 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.0843 0.7228 -3.3655 5.3414

Quadrupole moment

XX YY ZZ XY XZ YZ
-63.9558 -70.7873 -77.7555 -5.5283 2.4113 -1.3091

JOB |

Energies

Energy Value Units
SCF Done: -819.910840497 Eh
Zero-point correction 0.195581 Eh
Thermal correction to Energy 0.208903 Eh
Thermal correction to Enthalpy 0.209848 Eh
Thermal correction to Gibbs Free Energy 0.157665 Eh
Sum of electronic and zero-point Energies -819.715259 Eh
Sum of electronic and thermal Energies -819.701937 Eh
Sum of electronic and thermal Enthalpies -819.700993 Eh
Sum of electronic and thermal Free Energies -819.753175 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.6096 2.6053 0.7033 5.3415

Quadrupole moment

XX YY ZZ XY XZ YZ
-62.6737 -73.2582 -74.5037 -6.5285 -0.3238 1.7501

Report data Creative Commons License
This HTML file Creative Commons License