GENERAL INFO

Title: 000271725
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/171815
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C8H17O3P
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: -881.217964106 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.4437 0.5121 0.0755 0.6818

Quadrupole moment

XX YY ZZ XY XZ YZ
-67.4563 -82.0467 -83.9190 0.9726 2.9156 2.5797

JOB |

Energies

Energy Value Units
SCF Done: -881.218008055 Eh
Zero-point correction 0.241661 Eh
Thermal correction to Energy 0.256906 Eh
Thermal correction to Enthalpy 0.257850 Eh
Thermal correction to Gibbs Free Energy 0.199597 Eh
Sum of electronic and zero-point Energies -880.976348 Eh
Sum of electronic and thermal Energies -880.961102 Eh
Sum of electronic and thermal Enthalpies -880.960158 Eh
Sum of electronic and thermal Free Energies -881.018411 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.4860 0.4225 0.2242 0.6819

Quadrupole moment

XX YY ZZ XY XZ YZ
-67.6202 -83.5484 -82.2505 -1.5529 3.5340 2.3309

Report data Creative Commons License
This HTML file Creative Commons License