GENERAL INFO

Title: 000068137
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/40637
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: -647.902318580 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0011 -0.2498 0.0820 0.2629

Quadrupole moment

XX YY ZZ XY XZ YZ
-84.4626 -58.8290 -75.8679 -0.0041 0.0006 0.1557

JOB |

Energies

Energy Value Units
SCF Done: -647.902318539 Eh
Zero-point correction 0.152819 Eh
Thermal correction to Energy 0.164146 Eh
Thermal correction to Enthalpy 0.165090 Eh
Thermal correction to Gibbs Free Energy 0.114724 Eh
Sum of electronic and zero-point Energies -647.749500 Eh
Sum of electronic and thermal Energies -647.738173 Eh
Sum of electronic and thermal Enthalpies -647.737228 Eh
Sum of electronic and thermal Free Energies -647.787594 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0011 -0.2500 0.0814 0.2629

Quadrupole moment

XX YY ZZ XY XZ YZ
-84.4626 -58.8446 -75.8667 -0.0033 0.0011 0.1932

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