GENERAL INFO

Title: 000192850
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/114400
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 6 H 12 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: -536.052380091 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.7932 -1.0160 -1.1266 2.3489

Quadrupole moment

XX YY ZZ XY XZ YZ
-56.7927 -61.3410 -59.8232 -5.0005 1.4658 -0.6349

JOB |

Energies

Energy Value Units
SCF Done: -536.052353267 Eh
Zero-point correction 0.179240 Eh
Thermal correction to Energy 0.191330 Eh
Thermal correction to Enthalpy 0.192274 Eh
Thermal correction to Gibbs Free Energy 0.138705 Eh
Sum of electronic and zero-point Energies -535.873113 Eh
Sum of electronic and thermal Energies -535.861024 Eh
Sum of electronic and thermal Enthalpies -535.860079 Eh
Sum of electronic and thermal Free Energies -535.913648 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.8776 -1.2876 0.5802 2.3495

Quadrupole moment

XX YY ZZ XY XZ YZ
-55.6668 -60.3833 -60.8298 -0.4830 5.1858 1.3728

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