GENERAL INFO

Title: 000140871
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/73795
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: -460.894825670 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.0498 -1.5488 2.4329 3.0692

Quadrupole moment

XX YY ZZ XY XZ YZ
-48.4654 -54.7725 -58.4907 -3.0557 3.9482 7.7806

JOB |

Energies

Energy Value Units
SCF Done: -460.894828489 Eh
Zero-point correction 0.172776 Eh
Thermal correction to Energy 0.184415 Eh
Thermal correction to Enthalpy 0.185359 Eh
Thermal correction to Gibbs Free Energy 0.136046 Eh
Sum of electronic and zero-point Energies -460.722052 Eh
Sum of electronic and thermal Energies -460.710414 Eh
Sum of electronic and thermal Enthalpies -460.709470 Eh
Sum of electronic and thermal Free Energies -460.758783 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.9242 1.0406 2.7352 3.0689

Quadrupole moment

XX YY ZZ XY XZ YZ
-48.0929 -51.9121 -61.9632 -1.8124 -3.9261 -6.6247

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