GENERAL INFO

Title: 000125278
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/76877
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 5 H 9 O 7 P 1
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: -1062.83101627 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.4255 1.7453 2.5700 3.1356

Quadrupole moment

XX YY ZZ XY XZ YZ
-89.0653 -75.8471 -84.2853 1.1813 -0.5368 -9.3665

JOB |

Energies

Energy Value Units
SCF Done: -1062.83098917 Eh
Zero-point correction 0.149588 Eh
Thermal correction to Energy 0.164715 Eh
Thermal correction to Enthalpy 0.165659 Eh
Thermal correction to Gibbs Free Energy 0.106286 Eh
Sum of electronic and zero-point Energies -1062.681401 Eh
Sum of electronic and thermal Energies -1062.666274 Eh
Sum of electronic and thermal Enthalpies -1062.665330 Eh
Sum of electronic and thermal Free Energies -1062.724704 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0670 -1.9258 2.4739 3.1358

Quadrupole moment

XX YY ZZ XY XZ YZ
-88.9746 -77.2428 -82.8747 -1.4352 -1.9026 9.6597

Report data Creative Commons License
This HTML file Creative Commons License