GENERAL INFO

Title: 000013581
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/9925
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: -460.857291195 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.1459 -0.1764 1.4436 1.4617

Quadrupole moment

XX YY ZZ XY XZ YZ
-64.4904 -52.5843 -55.0004 -6.7094 -8.6921 1.5917

JOB |

Energies

Energy Value Units
SCF Done: -460.857298840 Eh
Zero-point correction 0.174173 Eh
Thermal correction to Energy 0.185944 Eh
Thermal correction to Enthalpy 0.186888 Eh
Thermal correction to Gibbs Free Energy 0.134519 Eh
Sum of electronic and zero-point Energies -460.683125 Eh
Sum of electronic and thermal Energies -460.671355 Eh
Sum of electronic and thermal Enthalpies -460.670411 Eh
Sum of electronic and thermal Free Energies -460.722780 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1573 0.0473 1.4524 1.4617

Quadrupole moment

XX YY ZZ XY XZ YZ
-64.4017 -52.5006 -55.2237 -7.5829 7.8684 -1.3175

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