GENERAL INFO

Title: 000150629
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/99825
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 5 H 11 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: -1063.99336456 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.2254 -0.3368 -1.5519 2.0058

Quadrupole moment

XX YY ZZ XY XZ YZ
-89.9668 -87.6209 -79.8225 18.0101 -23.4202 5.3901

JOB |

Energies

Energy Value Units
SCF Done: -1063.99335494 Eh
Zero-point correction 0.172185 Eh
Thermal correction to Energy 0.188711 Eh
Thermal correction to Enthalpy 0.189656 Eh
Thermal correction to Gibbs Free Energy 0.125828 Eh
Sum of electronic and zero-point Energies -1063.821170 Eh
Sum of electronic and thermal Energies -1063.804644 Eh
Sum of electronic and thermal Enthalpies -1063.803699 Eh
Sum of electronic and thermal Free Energies -1063.867527 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.2385 0.4380 -1.5156 2.0057

Quadrupole moment

XX YY ZZ XY XZ YZ
-89.6947 -87.5060 -80.7709 15.8252 25.1463 -6.8337

Report data Creative Commons License
This HTML file Creative Commons License