GENERAL INFO

Title: 000090088
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/57587
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 11 H 10 O 4
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: -725.188925128 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.6061 3.0962 0.0001 6.4042

Quadrupole moment

XX YY ZZ XY XZ YZ
-104.6445 -82.1807 -85.6833 6.7733 -0.0015 -0.0005

JOB |

Energies

Energy Value Units
SCF Done: -725.188920309 Eh
Zero-point correction 0.187718 Eh
Thermal correction to Energy 0.201140 Eh
Thermal correction to Enthalpy 0.202085 Eh
Thermal correction to Gibbs Free Energy 0.146247 Eh
Sum of electronic and zero-point Energies -725.001202 Eh
Sum of electronic and thermal Energies -724.987780 Eh
Sum of electronic and thermal Enthalpies -724.986836 Eh
Sum of electronic and thermal Free Energies -725.042674 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.6568 -3.0025 -0.0001 6.4043

Quadrupole moment

XX YY ZZ XY XZ YZ
-105.7597 -82.7772 -85.6833 -6.4422 0.0005 0.0001

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