GENERAL INFO

Title: 000221497
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/132799
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C9H8O6
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: -798.143209935 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.8379 -0.3918 1.7569 1.9855

Quadrupole moment

XX YY ZZ XY XZ YZ
-71.9022 -95.4895 -93.4794 -13.3588 -10.3826 -4.2661

JOB |

Energies

Energy Value Units
SCF Done: -798.143200624 Eh
Zero-point correction 0.157475 Eh
Thermal correction to Energy 0.172600 Eh
Thermal correction to Enthalpy 0.173544 Eh
Thermal correction to Gibbs Free Energy 0.113527 Eh
Sum of electronic and zero-point Energies -797.985726 Eh
Sum of electronic and thermal Energies -797.970601 Eh
Sum of electronic and thermal Enthalpies -797.969657 Eh
Sum of electronic and thermal Free Energies -798.029674 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.0617 0.0179 1.6777 1.9855

Quadrupole moment

XX YY ZZ XY XZ YZ
-75.6862 -90.9714 -93.0344 -17.5726 -7.1452 -4.6256

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