GENERAL INFO

Title: 000069215
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/42524
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 8 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: -610.928672006 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0000 0.0000 -1.2099 1.2099

Quadrupole moment

XX YY ZZ XY XZ YZ
-46.0429 -77.3312 -69.3326 1.8294 -0.0004 0.0015

JOB |

Energies

Energy Value Units
SCF Done: -610.928670897 Eh
Zero-point correction 0.165202 Eh
Thermal correction to Energy 0.178943 Eh
Thermal correction to Enthalpy 0.179888 Eh
Thermal correction to Gibbs Free Energy 0.120475 Eh
Sum of electronic and zero-point Energies -610.763469 Eh
Sum of electronic and thermal Energies -610.749727 Eh
Sum of electronic and thermal Enthalpies -610.748783 Eh
Sum of electronic and thermal Free Energies -610.808196 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0001 -0.0003 1.2099 1.2099

Quadrupole moment

XX YY ZZ XY XZ YZ
-46.0069 -77.3670 -69.0538 -1.4912 -0.0003 -0.0009

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