GENERAL INFO

Title: 000089118
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/56000
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 6 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: -533.674113137 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0002 -2.1303 0.0000 2.1303

Quadrupole moment

XX YY ZZ XY XZ YZ
-89.6733 -51.3276 -54.0457 -0.0021 -5.6554 -0.0008

JOB |

Energies

Energy Value Units
SCF Done: -533.674107935 Eh
Zero-point correction 0.137279 Eh
Thermal correction to Energy 0.146554 Eh
Thermal correction to Enthalpy 0.147498 Eh
Thermal correction to Gibbs Free Energy 0.102295 Eh
Sum of electronic and zero-point Energies -533.536829 Eh
Sum of electronic and thermal Energies -533.527554 Eh
Sum of electronic and thermal Enthalpies -533.526610 Eh
Sum of electronic and thermal Free Energies -533.571813 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0001 2.1303 0.0002 2.1303

Quadrupole moment

XX YY ZZ XY XZ YZ
-89.5017 -51.3659 -54.2173 0.0001 6.1702 -0.0003

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