GENERAL INFO

Title: 000023172
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/16246
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: -534.820458335 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0001 -0.0540 0.0001 0.0540

Quadrupole moment

XX YY ZZ XY XZ YZ
-37.8629 -70.1599 -56.1917 -0.0002 -4.2971 0.0006

JOB |

Energies

Energy Value Units
SCF Done: -534.820463557 Eh
Zero-point correction 0.160466 Eh
Thermal correction to Energy 0.169818 Eh
Thermal correction to Enthalpy 0.170762 Eh
Thermal correction to Gibbs Free Energy 0.124629 Eh
Sum of electronic and zero-point Energies -534.659998 Eh
Sum of electronic and thermal Energies -534.650646 Eh
Sum of electronic and thermal Enthalpies -534.649701 Eh
Sum of electronic and thermal Free Energies -534.695835 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0001 -0.0540 0.0001 0.0540

Quadrupole moment

XX YY ZZ XY XZ YZ
-37.9308 -70.1598 -56.1237 0.0000 -4.4391 0.0001

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