GENERAL INFO

Title: 000076115
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/47501
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 9 H 8 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: -647.843145515 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0204 1.3418 -0.3454 1.3857

Quadrupole moment

XX YY ZZ XY XZ YZ
-63.4573 -79.3720 -71.3670 -6.1787 -1.1801 1.4452

JOB |

Energies

Energy Value Units
SCF Done: -647.843125320 Eh
Zero-point correction 0.154104 Eh
Thermal correction to Energy 0.165352 Eh
Thermal correction to Enthalpy 0.166297 Eh
Thermal correction to Gibbs Free Energy 0.114582 Eh
Sum of electronic and zero-point Energies -647.689022 Eh
Sum of electronic and thermal Energies -647.677773 Eh
Sum of electronic and thermal Enthalpies -647.676829 Eh
Sum of electronic and thermal Free Energies -647.728543 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0934 1.2833 0.5139 1.3855

Quadrupole moment

XX YY ZZ XY XZ YZ
-64.0234 -78.0505 -71.8243 6.9296 -0.0462 -2.1019

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