GENERAL INFO

Title: 000054141
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/34945
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 9 H 10 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: -648.998718644 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.4383 -0.0011 0.0038 1.4383

Quadrupole moment

XX YY ZZ XY XZ YZ
-51.5087 -72.8175 -80.3756 -0.0001 0.0063 5.5956

JOB |

Energies

Energy Value Units
SCF Done: -648.998717746 Eh
Zero-point correction 0.175389 Eh
Thermal correction to Energy 0.187004 Eh
Thermal correction to Enthalpy 0.187948 Eh
Thermal correction to Gibbs Free Energy 0.137413 Eh
Sum of electronic and zero-point Energies -648.823329 Eh
Sum of electronic and thermal Energies -648.811714 Eh
Sum of electronic and thermal Enthalpies -648.810769 Eh
Sum of electronic and thermal Free Energies -648.861304 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.4382 -0.0007 0.0037 1.4382

Quadrupole moment

XX YY ZZ XY XZ YZ
-51.8017 -72.0443 -81.1485 -0.0027 0.0103 4.9876

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