GENERAL INFO

Title: 000011461
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/7201
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 8 H 8 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: -534.659714175 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.5558 2.7587 -0.0006 3.7606

Quadrupole moment

XX YY ZZ XY XZ YZ
-43.9093 -66.8482 -66.3656 -1.5404 0.0006 -0.0006

JOB |

Energies

Energy Value Units
SCF Done: -534.659721519 Eh
Zero-point correction 0.143813 Eh
Thermal correction to Energy 0.153780 Eh
Thermal correction to Enthalpy 0.154724 Eh
Thermal correction to Gibbs Free Energy 0.108094 Eh
Sum of electronic and zero-point Energies -534.515909 Eh
Sum of electronic and thermal Energies -534.505941 Eh
Sum of electronic and thermal Enthalpies -534.504997 Eh
Sum of electronic and thermal Free Energies -534.551628 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.5134 2.7975 0.0006 3.7607

Quadrupole moment

XX YY ZZ XY XZ YZ
-44.0403 -66.8873 -66.3656 1.2842 0.0001 0.0011

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