GENERAL INFO

Title: 000165333
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/103858
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: -647.640741457 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.8154 1.2841 0.0059 5.9555

Quadrupole moment

XX YY ZZ XY XZ YZ
-81.4311 -69.2217 -82.2493 -14.0147 -0.0282 -0.0078

JOB |

Energies

Energy Value Units
SCF Done: -647.640744038 Eh
Zero-point correction 0.140239 Eh
Thermal correction to Energy 0.150189 Eh
Thermal correction to Enthalpy 0.151133 Eh
Thermal correction to Gibbs Free Energy 0.105098 Eh
Sum of electronic and zero-point Energies -647.500505 Eh
Sum of electronic and thermal Energies -647.490555 Eh
Sum of electronic and thermal Enthalpies -647.489611 Eh
Sum of electronic and thermal Free Energies -647.535646 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.8331 1.2010 0.0059 5.9554

Quadrupole moment

XX YY ZZ XY XZ YZ
-82.0692 -68.7833 -82.2494 -13.7604 -0.0285 -0.0073

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