GENERAL INFO

Title: 000073917
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/42928
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 6 H 10 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: -534.904511184 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.7845 3.0123 -0.0089 3.1128

Quadrupole moment

XX YY ZZ XY XZ YZ
-43.5067 -69.2523 -56.8859 -1.2234 0.2866 0.0327

JOB |

Energies

Energy Value Units
SCF Done: -534.904512063 Eh
Zero-point correction 0.156936 Eh
Thermal correction to Energy 0.168751 Eh
Thermal correction to Enthalpy 0.169695 Eh
Thermal correction to Gibbs Free Energy 0.115973 Eh
Sum of electronic and zero-point Energies -534.747577 Eh
Sum of electronic and thermal Energies -534.735761 Eh
Sum of electronic and thermal Enthalpies -534.734817 Eh
Sum of electronic and thermal Free Energies -534.788539 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.7692 -3.0162 -0.0060 3.1128

Quadrupole moment

XX YY ZZ XY XZ YZ
-43.5327 -69.3712 -56.8877 1.1849 -0.2337 -0.0509

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