GENERAL INFO

Title: 000035357
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/24481
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: -647.887586039 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.0920 -2.3597 1.2943 2.9045

Quadrupole moment

XX YY ZZ XY XZ YZ
-60.4806 -69.8929 -79.8508 -1.1374 1.2099 7.1926

JOB |

Energies

Energy Value Units
SCF Done: -647.887546190 Eh
Zero-point correction 0.152554 Eh
Thermal correction to Energy 0.164646 Eh
Thermal correction to Enthalpy 0.165590 Eh
Thermal correction to Gibbs Free Energy 0.113637 Eh
Sum of electronic and zero-point Energies -647.734992 Eh
Sum of electronic and thermal Energies -647.722901 Eh
Sum of electronic and thermal Enthalpies -647.721956 Eh
Sum of electronic and thermal Free Energies -647.773909 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.5052 2.4873 1.4119 2.9044

Quadrupole moment

XX YY ZZ XY XZ YZ
-60.5038 -69.0534 -80.4835 1.2279 1.1725 -6.8850

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