GENERAL INFO

Title: 000000717
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/2378
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 6 H 13 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: -1253.55650465 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.2985 -1.2012 0.1823 4.4669

Quadrupole moment

XX YY ZZ XY XZ YZ
-109.6591 -108.3598 -100.0603 -16.7989 16.8963 -5.0824

JOB |

Energies

Energy Value Units
SCF Done: -1253.55650568 Eh
Zero-point correction 0.211863 Eh
Thermal correction to Energy 0.229522 Eh
Thermal correction to Enthalpy 0.230467 Eh
Thermal correction to Gibbs Free Energy 0.165874 Eh
Sum of electronic and zero-point Energies -1253.344643 Eh
Sum of electronic and thermal Energies -1253.326983 Eh
Sum of electronic and thermal Enthalpies -1253.326039 Eh
Sum of electronic and thermal Free Energies -1253.390632 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.2788 1.2826 0.0327 4.4670

Quadrupole moment

XX YY ZZ XY XZ YZ
-107.6833 -107.7830 -101.2504 -17.0333 -17.6802 4.8073

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