GENERAL INFO

Title: 000128953
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/67427
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: -536.045986242 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.8415 1.9852 0.1770 2.1634

Quadrupole moment

XX YY ZZ XY XZ YZ
-97.7299 -58.2572 -55.8043 2.7440 -1.6702 -1.4608

JOB |

Energies

Energy Value Units
SCF Done: -536.045978528 Eh
Zero-point correction 0.179448 Eh
Thermal correction to Energy 0.191322 Eh
Thermal correction to Enthalpy 0.192266 Eh
Thermal correction to Gibbs Free Energy 0.140756 Eh
Sum of electronic and zero-point Energies -535.866531 Eh
Sum of electronic and thermal Energies -535.854656 Eh
Sum of electronic and thermal Enthalpies -535.853712 Eh
Sum of electronic and thermal Free Energies -535.905223 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.8236 -1.9938 0.1636 2.1634

Quadrupole moment

XX YY ZZ XY XZ YZ
-97.5409 -58.1045 -55.8298 2.6588 2.5110 1.2636

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