GENERAL INFO

Title: 000066643
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/39252
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: -647.890067873 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.5277 0.6744 0.8688 1.8824

Quadrupole moment

XX YY ZZ XY XZ YZ
-65.4855 -63.9250 -79.0151 -0.7430 0.6160 5.8761

JOB |

Energies

Energy Value Units
SCF Done: -647.890066687 Eh
Zero-point correction 0.153638 Eh
Thermal correction to Energy 0.165256 Eh
Thermal correction to Enthalpy 0.166200 Eh
Thermal correction to Gibbs Free Energy 0.114366 Eh
Sum of electronic and zero-point Energies -647.736429 Eh
Sum of electronic and thermal Energies -647.724811 Eh
Sum of electronic and thermal Enthalpies -647.723867 Eh
Sum of electronic and thermal Free Energies -647.775701 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.4500 -0.8712 -0.8256 1.8823

Quadrupole moment

XX YY ZZ XY XZ YZ
-65.0057 -62.0477 -80.7431 0.5580 0.7684 2.1219

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