GENERAL INFO

Title: 000086957
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/57240
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: -609.802764100 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.6793 -2.0607 2.7851 3.8501

Quadrupole moment

XX YY ZZ XY XZ YZ
-55.2417 -69.0188 -72.0485 -5.9924 1.6371 -3.3277

JOB |

Energies

Energy Value Units
SCF Done: -609.802759394 Eh
Zero-point correction 0.147094 Eh
Thermal correction to Energy 0.158178 Eh
Thermal correction to Enthalpy 0.159122 Eh
Thermal correction to Gibbs Free Energy 0.109325 Eh
Sum of electronic and zero-point Energies -609.655666 Eh
Sum of electronic and thermal Energies -609.644581 Eh
Sum of electronic and thermal Enthalpies -609.643637 Eh
Sum of electronic and thermal Free Energies -609.693435 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.9840 3.6039 0.9318 3.8502

Quadrupole moment

XX YY ZZ XY XZ YZ
-53.1646 -68.8039 -74.1487 -2.6393 2.0788 0.1229

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