GENERAL INFO

Title: 000227725
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/142951
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C6H14NO3P
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: -857.972234895 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.7018 1.5826 5.9905 6.7595

Quadrupole moment

XX YY ZZ XY XZ YZ
-68.5114 -74.0720 -81.0668 -0.3843 -9.2835 -4.5381

JOB |

Energies

Energy Value Units
SCF Done: -857.972227800 Eh
Zero-point correction 0.204268 Eh
Thermal correction to Energy 0.217724 Eh
Thermal correction to Enthalpy 0.218668 Eh
Thermal correction to Gibbs Free Energy 0.164853 Eh
Sum of electronic and zero-point Energies -857.767960 Eh
Sum of electronic and thermal Energies -857.754504 Eh
Sum of electronic and thermal Enthalpies -857.753560 Eh
Sum of electronic and thermal Free Energies -857.807375 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.8671 1.7335 -5.8709 6.7596

Quadrupole moment

XX YY ZZ XY XZ YZ
-68.5001 -74.1742 -79.6866 0.4480 -8.8759 4.4257

Report data Creative Commons License
This HTML file Creative Commons License