GENERAL INFO

Title: 000092779
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/59741
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: -460.940808950 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.4513 2.1851 1.1360 2.5038

Quadrupole moment

XX YY ZZ XY XZ YZ
-52.5565 -56.7627 -56.0294 -4.3300 -0.0578 -0.6439

JOB |

Energies

Energy Value Units
SCF Done: -460.940796914 Eh
Zero-point correction 0.175158 Eh
Thermal correction to Energy 0.186082 Eh
Thermal correction to Enthalpy 0.187026 Eh
Thermal correction to Gibbs Free Energy 0.138001 Eh
Sum of electronic and zero-point Energies -460.765639 Eh
Sum of electronic and thermal Energies -460.754715 Eh
Sum of electronic and thermal Enthalpies -460.753771 Eh
Sum of electronic and thermal Free Energies -460.802796 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.5222 -2.1469 -1.1777 2.5038

Quadrupole moment

XX YY ZZ XY XZ YZ
-52.2567 -56.9976 -56.0745 4.3403 0.1675 -0.7336

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