GENERAL INFO

Title: 000070610
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/46941
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: -534.911054813 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.0846 -0.2525 -0.1059 1.1186

Quadrupole moment

XX YY ZZ XY XZ YZ
-42.7744 -70.6819 -56.7494 -3.6009 0.1352 0.3847

JOB |

Energies

Energy Value Units
SCF Done: -534.911057302 Eh
Zero-point correction 0.156865 Eh
Thermal correction to Energy 0.167679 Eh
Thermal correction to Enthalpy 0.168623 Eh
Thermal correction to Gibbs Free Energy 0.118533 Eh
Sum of electronic and zero-point Energies -534.754192 Eh
Sum of electronic and thermal Energies -534.743378 Eh
Sum of electronic and thermal Enthalpies -534.742434 Eh
Sum of electronic and thermal Free Energies -534.792524 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.0890 -0.2329 0.1055 1.1186

Quadrupole moment

XX YY ZZ XY XZ YZ
-42.7597 -70.8065 -56.7373 3.1337 0.1324 -0.0510

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