GENERAL INFO

Title: 000000519
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/5006
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 6 H 11 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: -1252.37163018 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.8687 -1.7753 -3.2177 6.9244

Quadrupole moment

XX YY ZZ XY XZ YZ
-128.3170 -102.4715 -98.6803 6.4414 6.5761 7.8132

JOB |

Energies

Energy Value Units
SCF Done: -1252.37159029 Eh
Zero-point correction 0.186976 Eh
Thermal correction to Energy 0.205515 Eh
Thermal correction to Enthalpy 0.206460 Eh
Thermal correction to Gibbs Free Energy 0.137828 Eh
Sum of electronic and zero-point Energies -1252.184615 Eh
Sum of electronic and thermal Energies -1252.166075 Eh
Sum of electronic and thermal Enthalpies -1252.165131 Eh
Sum of electronic and thermal Free Energies -1252.233762 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.7651 0.3158 3.8230 6.9247

Quadrupole moment

XX YY ZZ XY XZ YZ
-124.0478 -107.9660 -93.9579 -2.3951 8.7669 -2.3145

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