GENERAL INFO

Title: 000163900
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/100805
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: -460.927197253 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.8959 2.4121 -0.9641 2.7477

Quadrupole moment

XX YY ZZ XY XZ YZ
-51.9783 -62.3941 -51.8222 -6.7275 -5.0418 -1.5777

JOB |

Energies

Energy Value Units
SCF Done: -460.927202784 Eh
Zero-point correction 0.174013 Eh
Thermal correction to Energy 0.185202 Eh
Thermal correction to Enthalpy 0.186146 Eh
Thermal correction to Gibbs Free Energy 0.137066 Eh
Sum of electronic and zero-point Energies -460.753189 Eh
Sum of electronic and thermal Energies -460.742001 Eh
Sum of electronic and thermal Enthalpies -460.741057 Eh
Sum of electronic and thermal Free Energies -460.790137 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.8967 2.4189 -0.9463 2.7478

Quadrupole moment

XX YY ZZ XY XZ YZ
-51.4315 -62.3948 -52.1429 -6.5365 -5.0714 -2.1530

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