GENERAL INFO

Title: 000291193
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/182042
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C9H6O4
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: -646.663458922 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
7.2523 5.2952 -0.0006 8.9797

Quadrupole moment

XX YY ZZ XY XZ YZ
-70.8476 -77.4766 -73.6377 0.2937 0.0005 0.0012

JOB |

Energies

Energy Value Units
SCF Done: -646.663452868 Eh
Zero-point correction 0.131168 Eh
Thermal correction to Energy 0.141866 Eh
Thermal correction to Enthalpy 0.142810 Eh
Thermal correction to Gibbs Free Energy 0.094653 Eh
Sum of electronic and zero-point Energies -646.532285 Eh
Sum of electronic and thermal Energies -646.521587 Eh
Sum of electronic and thermal Enthalpies -646.520643 Eh
Sum of electronic and thermal Free Energies -646.568800 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
7.1982 5.3684 -0.0006 8.9797

Quadrupole moment

XX YY ZZ XY XZ YZ
-72.0056 -77.2430 -73.6376 0.0837 0.0002 0.0010

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