GENERAL INFO

Title: 000094609
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/61638
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 6 H 12 O 3
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: -460.943735514 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.6605 -1.2654 -0.5207 3.9079

Quadrupole moment

XX YY ZZ XY XZ YZ
-57.4100 -56.0555 -54.2096 2.4398 1.6763 0.7283

JOB |

Energies

Energy Value Units
SCF Done: -460.943727330 Eh
Zero-point correction 0.174333 Eh
Thermal correction to Energy 0.185673 Eh
Thermal correction to Enthalpy 0.186617 Eh
Thermal correction to Gibbs Free Energy 0.136854 Eh
Sum of electronic and zero-point Energies -460.769394 Eh
Sum of electronic and thermal Energies -460.758054 Eh
Sum of electronic and thermal Enthalpies -460.757110 Eh
Sum of electronic and thermal Free Energies -460.806873 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.6005 1.3949 0.6027 3.9080

Quadrupole moment

XX YY ZZ XY XZ YZ
-57.3585 -56.8143 -54.0110 -2.5182 -2.4469 0.0598

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