GENERAL INFO

Title: 000152984
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/98469
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: -460.943144348 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.4036 1.1203 2.2350 2.5324

Quadrupole moment

XX YY ZZ XY XZ YZ
-58.2499 -51.1204 -57.1770 -5.5985 2.4193 -1.1022

JOB |

Energies

Energy Value Units
SCF Done: -460.943165571 Eh
Zero-point correction 0.174269 Eh
Thermal correction to Energy 0.185384 Eh
Thermal correction to Enthalpy 0.186329 Eh
Thermal correction to Gibbs Free Energy 0.138122 Eh
Sum of electronic and zero-point Energies -460.768896 Eh
Sum of electronic and thermal Energies -460.757781 Eh
Sum of electronic and thermal Enthalpies -460.756837 Eh
Sum of electronic and thermal Free Energies -460.805044 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.7438 1.1890 2.1083 2.5322

Quadrupole moment

XX YY ZZ XY XZ YZ
-52.9882 -54.9146 -58.5829 -6.3015 1.3765 1.8268

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