GENERAL INFO

Title: 000019827
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/15277
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: -609.817512091 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.3567 -1.7592 -0.1490 5.6401

Quadrupole moment

XX YY ZZ XY XZ YZ
-54.2175 -68.1287 -71.7197 -9.4868 -0.1161 -0.1343

JOB |

Energies

Energy Value Units
SCF Done: -609.817498291 Eh
Zero-point correction 0.146413 Eh
Thermal correction to Energy 0.158038 Eh
Thermal correction to Enthalpy 0.158982 Eh
Thermal correction to Gibbs Free Energy 0.108847 Eh
Sum of electronic and zero-point Energies -609.671085 Eh
Sum of electronic and thermal Energies -609.659461 Eh
Sum of electronic and thermal Enthalpies -609.658517 Eh
Sum of electronic and thermal Free Energies -609.708651 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.3053 -1.9146 0.0087 5.6402

Quadrupole moment

XX YY ZZ XY XZ YZ
-53.8641 -68.5534 -71.7091 -8.9499 -0.0207 0.0107

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