GENERAL INFO

Title: 000099824
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/63189
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: -460.942310985 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.3118 -2.4184 0.8191 2.5723

Quadrupole moment

XX YY ZZ XY XZ YZ
-53.9157 -55.8903 -57.2531 -4.9852 1.6098 -0.0684

JOB |

Energies

Energy Value Units
SCF Done: -460.942292368 Eh
Zero-point correction 0.175123 Eh
Thermal correction to Energy 0.186236 Eh
Thermal correction to Enthalpy 0.187180 Eh
Thermal correction to Gibbs Free Energy 0.136741 Eh
Sum of electronic and zero-point Energies -460.767170 Eh
Sum of electronic and thermal Energies -460.756056 Eh
Sum of electronic and thermal Enthalpies -460.755112 Eh
Sum of electronic and thermal Free Energies -460.805551 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.3449 -2.3170 -1.0628 2.5723

Quadrupole moment

XX YY ZZ XY XZ YZ
-54.1012 -55.5175 -57.4191 4.9752 2.0634 0.0670

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