GENERAL INFO

Title: 000095155
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/61208
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: -533.699426683 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.2289 1.2744 1.4392 2.2816

Quadrupole moment

XX YY ZZ XY XZ YZ
-48.9590 -57.3742 -62.7713 0.4464 -2.8607 -0.3044

JOB |

Energies

Energy Value Units
SCF Done: -533.699406135 Eh
Zero-point correction 0.134648 Eh
Thermal correction to Energy 0.145285 Eh
Thermal correction to Enthalpy 0.146229 Eh
Thermal correction to Gibbs Free Energy 0.096425 Eh
Sum of electronic and zero-point Energies -533.564758 Eh
Sum of electronic and thermal Energies -533.554122 Eh
Sum of electronic and thermal Enthalpies -533.553177 Eh
Sum of electronic and thermal Free Energies -533.602981 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.2978 0.6846 -1.7470 2.2815

Quadrupole moment

XX YY ZZ XY XZ YZ
-48.9175 -57.8443 -62.4242 -1.2247 -2.8767 -1.4775

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