GENERAL INFO

Title: 000074230
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/42459
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: -609.767020902 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.3157 1.1321 -2.7961 3.0331

Quadrupole moment

XX YY ZZ XY XZ YZ
-41.4605 -69.7445 -76.6697 -1.2413 -2.9205 2.6178

JOB |

Energies

Energy Value Units
SCF Done: -609.767030341 Eh
Zero-point correction 0.146121 Eh
Thermal correction to Energy 0.157767 Eh
Thermal correction to Enthalpy 0.158712 Eh
Thermal correction to Gibbs Free Energy 0.106479 Eh
Sum of electronic and zero-point Energies -609.620910 Eh
Sum of electronic and thermal Energies -609.609263 Eh
Sum of electronic and thermal Enthalpies -609.608319 Eh
Sum of electronic and thermal Free Energies -609.660551 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.4910 -2.9897 0.1416 3.0331

Quadrupole moment

XX YY ZZ XY XZ YZ
-41.0354 -77.5119 -69.0633 -0.3925 0.1376 -0.1316

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