GENERAL INFO

Title: 000162508
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/101327
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: -534.761726769 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.2324 4.6424 1.0772 7.0775

Quadrupole moment

XX YY ZZ XY XZ YZ
-58.7899 -61.0285 -58.6379 -0.0821 3.8046 -2.7344

JOB |

Energies

Energy Value Units
SCF Done: -534.761718951 Eh
Zero-point correction 0.156759 Eh
Thermal correction to Energy 0.167378 Eh
Thermal correction to Enthalpy 0.168322 Eh
Thermal correction to Gibbs Free Energy 0.120449 Eh
Sum of electronic and zero-point Energies -534.604960 Eh
Sum of electronic and thermal Energies -534.594341 Eh
Sum of electronic and thermal Enthalpies -534.593397 Eh
Sum of electronic and thermal Free Energies -534.641270 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.2259 4.6098 -1.2362 7.0773

Quadrupole moment

XX YY ZZ XY XZ YZ
-58.7815 -61.3095 -58.6404 -0.0383 3.4001 2.5649

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