GENERAL INFO

Title: 000013650
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/9863
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 9 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: -571.524468734 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.5200 -1.9615 -0.0025 4.0296

Quadrupole moment

XX YY ZZ XY XZ YZ
-64.0249 -68.8587 -71.2610 -3.7440 -0.0077 -0.0029

JOB |

Energies

Energy Value Units
SCF Done: -571.524468675 Eh
Zero-point correction 0.128182 Eh
Thermal correction to Energy 0.137116 Eh
Thermal correction to Enthalpy 0.138060 Eh
Thermal correction to Gibbs Free Energy 0.094165 Eh
Sum of electronic and zero-point Energies -571.396286 Eh
Sum of electronic and thermal Energies -571.387353 Eh
Sum of electronic and thermal Enthalpies -571.386408 Eh
Sum of electronic and thermal Free Energies -571.430304 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.5151 1.9702 0.0025 4.0296

Quadrupole moment

XX YY ZZ XY XZ YZ
-63.4982 -68.8899 -71.2610 3.6008 0.0074 -0.0028

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