GENERAL INFO

Title: 000081366
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/50018
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: -460.929584249 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.0496 1.3646 -2.4146 3.4486

Quadrupole moment

XX YY ZZ XY XZ YZ
-41.6346 -55.5852 -56.9678 2.6012 2.6525 1.5326

JOB |

Energies

Energy Value Units
SCF Done: -460.929566162 Eh
Zero-point correction 0.174674 Eh
Thermal correction to Energy 0.186212 Eh
Thermal correction to Enthalpy 0.187157 Eh
Thermal correction to Gibbs Free Energy 0.134940 Eh
Sum of electronic and zero-point Energies -460.754892 Eh
Sum of electronic and thermal Energies -460.743354 Eh
Sum of electronic and thermal Enthalpies -460.742410 Eh
Sum of electronic and thermal Free Energies -460.794626 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.9642 1.1654 -2.5837 3.4484

Quadrupole moment

XX YY ZZ XY XZ YZ
-41.9594 -55.3388 -57.0171 2.8434 2.9051 1.5284

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