GENERAL INFO

Title: 000152254
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/98878
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: -536.055905097 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.5002 -0.1437 1.3891 2.0496

Quadrupole moment

XX YY ZZ XY XZ YZ
-45.4717 -68.6205 -61.9644 0.4646 -6.8412 3.0625

JOB |

Energies

Energy Value Units
SCF Done: -536.055893807 Eh
Zero-point correction 0.178830 Eh
Thermal correction to Energy 0.190626 Eh
Thermal correction to Enthalpy 0.191571 Eh
Thermal correction to Gibbs Free Energy 0.141336 Eh
Sum of electronic and zero-point Energies -535.877064 Eh
Sum of electronic and thermal Energies -535.865267 Eh
Sum of electronic and thermal Enthalpies -535.864323 Eh
Sum of electronic and thermal Free Energies -535.914557 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.6119 1.2188 0.3440 2.0499

Quadrupole moment

XX YY ZZ XY XZ YZ
-47.5113 -61.7703 -66.8646 8.8361 -1.1319 3.4311

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