GENERAL INFO

Title: 000088069
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/56729
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: -571.540360083 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
7.5199 1.3574 -0.0416 7.6416

Quadrupole moment

XX YY ZZ XY XZ YZ
-71.6425 -73.4662 -68.2749 0.0298 -0.2834 0.0908

JOB |

Energies

Energy Value Units
SCF Done: -571.540362269 Eh
Zero-point correction 0.126771 Eh
Thermal correction to Energy 0.136654 Eh
Thermal correction to Enthalpy 0.137599 Eh
Thermal correction to Gibbs Free Energy 0.090243 Eh
Sum of electronic and zero-point Energies -571.413592 Eh
Sum of electronic and thermal Energies -571.403708 Eh
Sum of electronic and thermal Enthalpies -571.402764 Eh
Sum of electronic and thermal Free Energies -571.450119 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
7.5002 -1.4615 0.0600 7.6415

Quadrupole moment

XX YY ZZ XY XZ YZ
-71.9961 -73.4166 -68.2730 -0.1469 0.2728 0.0735

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