GENERAL INFO

Title: 000010658
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/7466
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 11 H 6 O 3
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: -647.623421056 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.5079 -3.6261 0.0003 4.4089

Quadrupole moment

XX YY ZZ XY XZ YZ
-82.5564 -72.1494 -82.4257 16.9771 -0.0010 0.0003

JOB |

Energies

Energy Value Units
SCF Done: -647.623415653 Eh
Zero-point correction 0.140309 Eh
Thermal correction to Energy 0.150071 Eh
Thermal correction to Enthalpy 0.151015 Eh
Thermal correction to Gibbs Free Energy 0.104934 Eh
Sum of electronic and zero-point Energies -647.483106 Eh
Sum of electronic and thermal Energies -647.473345 Eh
Sum of electronic and thermal Enthalpies -647.472401 Eh
Sum of electronic and thermal Free Energies -647.518482 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.5340 3.6079 -0.0003 4.4089

Quadrupole moment

XX YY ZZ XY XZ YZ
-82.7605 -71.7840 -82.4256 -16.8289 0.0011 0.0003

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