GENERAL INFO

Title: 000076565
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/48692
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 8 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: -609.726083248 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0018 -0.1939 -0.0006 0.1939

Quadrupole moment

XX YY ZZ XY XZ YZ
-73.5867 -62.6705 -66.9941 -0.1631 -1.8909 -0.0196

JOB |

Energies

Energy Value Units
SCF Done: -609.726072279 Eh
Zero-point correction 0.145026 Eh
Thermal correction to Energy 0.157119 Eh
Thermal correction to Enthalpy 0.158063 Eh
Thermal correction to Gibbs Free Energy 0.105941 Eh
Sum of electronic and zero-point Energies -609.581046 Eh
Sum of electronic and thermal Energies -609.568954 Eh
Sum of electronic and thermal Enthalpies -609.568010 Eh
Sum of electronic and thermal Free Energies -609.620131 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0013 -0.1940 0.0008 0.1940

Quadrupole moment

XX YY ZZ XY XZ YZ
-71.7554 -62.7323 -68.8277 -0.0087 -3.5080 -0.0054

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