GENERAL INFO

Title: 000152306
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/98832
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 6 H 15 O 9 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: -1254.75758420 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.0940 -0.6433 -0.8799 2.3607

Quadrupole moment

XX YY ZZ XY XZ YZ
-109.7673 -96.9028 -107.4298 -1.0828 -8.0695 -0.4625

JOB |

Energies

Energy Value Units
SCF Done: -1254.75758898 Eh
Zero-point correction 0.234052 Eh
Thermal correction to Energy 0.253033 Eh
Thermal correction to Enthalpy 0.253977 Eh
Thermal correction to Gibbs Free Energy 0.186192 Eh
Sum of electronic and zero-point Energies -1254.523537 Eh
Sum of electronic and thermal Energies -1254.504556 Eh
Sum of electronic and thermal Enthalpies -1254.503612 Eh
Sum of electronic and thermal Free Energies -1254.571397 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.1592 0.4580 -0.8379 2.3609

Quadrupole moment

XX YY ZZ XY XZ YZ
-108.3868 -97.0409 -108.3719 -1.0626 7.9987 0.2483

Report data Creative Commons License
This HTML file Creative Commons License