GENERAL INFO

Title: 000068262
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/40544
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: -609.731207655 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0071 4.5574 2.6466 5.2701

Quadrupole moment

XX YY ZZ XY XZ YZ
-62.2909 -81.0146 -67.5390 0.0583 0.0044 -0.8827

JOB |

Energies

Energy Value Units
SCF Done: -609.731181923 Eh
Zero-point correction 0.145019 Eh
Thermal correction to Energy 0.157133 Eh
Thermal correction to Enthalpy 0.158077 Eh
Thermal correction to Gibbs Free Energy 0.105612 Eh
Sum of electronic and zero-point Energies -609.586163 Eh
Sum of electronic and thermal Energies -609.574049 Eh
Sum of electronic and thermal Enthalpies -609.573105 Eh
Sum of electronic and thermal Free Energies -609.625570 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0115 -5.1656 1.0448 5.2702

Quadrupole moment

XX YY ZZ XY XZ YZ
-62.2914 -79.5334 -68.8368 -0.0100 -0.0003 -2.3481

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