GENERAL INFO

Title: 000117252
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/89654
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: -460.940651759 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.8645 0.7392 1.2657 1.7017

Quadrupole moment

XX YY ZZ XY XZ YZ
-56.0715 -57.7764 -54.4027 -11.1204 1.3196 -1.3073

JOB |

Energies

Energy Value Units
SCF Done: -460.940641440 Eh
Zero-point correction 0.174863 Eh
Thermal correction to Energy 0.186210 Eh
Thermal correction to Enthalpy 0.187154 Eh
Thermal correction to Gibbs Free Energy 0.136300 Eh
Sum of electronic and zero-point Energies -460.765779 Eh
Sum of electronic and thermal Energies -460.754432 Eh
Sum of electronic and thermal Enthalpies -460.753487 Eh
Sum of electronic and thermal Free Energies -460.804342 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.8567 0.8195 1.2208 1.7017

Quadrupole moment

XX YY ZZ XY XZ YZ
-55.6190 -58.3160 -54.2576 -10.9786 2.1442 -0.8332

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