GENERAL INFO

Title: 000264991
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/166960
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C6H16NO3P
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: -859.164079770 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.5213 2.6657 -3.4384 4.3818

Quadrupole moment

XX YY ZZ XY XZ YZ
-63.0601 -73.0653 -80.0047 0.3628 -0.6647 2.0627

JOB |

Energies

Energy Value Units
SCF Done: -859.164065667 Eh
Zero-point correction 0.224823 Eh
Thermal correction to Energy 0.240460 Eh
Thermal correction to Enthalpy 0.241404 Eh
Thermal correction to Gibbs Free Energy 0.179777 Eh
Sum of electronic and zero-point Energies -858.939242 Eh
Sum of electronic and thermal Energies -858.923606 Eh
Sum of electronic and thermal Enthalpies -858.922661 Eh
Sum of electronic and thermal Free Energies -858.984289 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.6175 -1.5322 -4.0593 4.3826

Quadrupole moment

XX YY ZZ XY XZ YZ
-65.8076 -69.9560 -81.9392 -4.3882 -0.2887 -0.3859

Report data Creative Commons License
This HTML file Creative Commons License