GENERAL INFO

Title: 000086508
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/58523
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 6 H 10 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: -459.737086745 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.4282 -1.6043 -2.1019 3.5900

Quadrupole moment

XX YY ZZ XY XZ YZ
-48.7336 -54.6219 -56.4375 -2.5172 -6.0879 1.9067

JOB |

Energies

Energy Value Units
SCF Done: -459.737067287 Eh
Zero-point correction 0.151238 Eh
Thermal correction to Energy 0.161420 Eh
Thermal correction to Enthalpy 0.162364 Eh
Thermal correction to Gibbs Free Energy 0.115489 Eh
Sum of electronic and zero-point Energies -459.585829 Eh
Sum of electronic and thermal Energies -459.575647 Eh
Sum of electronic and thermal Enthalpies -459.574703 Eh
Sum of electronic and thermal Free Energies -459.621578 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.5645 -0.0522 -2.5119 3.5901

Quadrupole moment

XX YY ZZ XY XZ YZ
-49.3233 -56.8324 -53.9876 2.7668 6.5866 0.1485

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