GENERAL INFO

Title: 000061019
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/45165
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: -460.874486153 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.6151 3.3447 0.0136 3.7143

Quadrupole moment

XX YY ZZ XY XZ YZ
-46.6639 -58.7765 -53.7118 7.6937 0.0302 -0.0149

JOB |

Energies

Energy Value Units
SCF Done: -460.874486042 Eh
Zero-point correction 0.171460 Eh
Thermal correction to Energy 0.181681 Eh
Thermal correction to Enthalpy 0.182625 Eh
Thermal correction to Gibbs Free Energy 0.136346 Eh
Sum of electronic and zero-point Energies -460.703026 Eh
Sum of electronic and thermal Energies -460.692805 Eh
Sum of electronic and thermal Enthalpies -460.691861 Eh
Sum of electronic and thermal Free Energies -460.738140 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.6070 -3.3486 0.0034 3.7143

Quadrupole moment

XX YY ZZ XY XZ YZ
-46.7439 -59.0131 -53.7117 7.8343 0.0026 -0.0017

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