GENERAL INFO

Title: 000020493
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/14813
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: -459.748693877 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.5366 -1.1334 2.6698 3.2823

Quadrupole moment

XX YY ZZ XY XZ YZ
-53.9299 -54.3331 -54.3018 1.2631 2.2247 4.5322

JOB |

Energies

Energy Value Units
SCF Done: -459.748669271 Eh
Zero-point correction 0.151874 Eh
Thermal correction to Energy 0.162610 Eh
Thermal correction to Enthalpy 0.163554 Eh
Thermal correction to Gibbs Free Energy 0.114263 Eh
Sum of electronic and zero-point Energies -459.596795 Eh
Sum of electronic and thermal Energies -459.586059 Eh
Sum of electronic and thermal Enthalpies -459.585115 Eh
Sum of electronic and thermal Free Energies -459.634407 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.5750 -1.5272 2.4414 3.2823

Quadrupole moment

XX YY ZZ XY XZ YZ
-54.2674 -52.3115 -56.3826 -0.4095 -0.4771 5.1932

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