GENERAL INFO

Title: 000274194
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/170067
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C6H10O6
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: -685.126566219 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.1793 0.2484 -0.2420 2.2067

Quadrupole moment

XX YY ZZ XY XZ YZ
-68.5568 -75.2159 -71.2378 -1.3452 4.2361 3.1713

JOB |

Energies

Energy Value Units
SCF Done: -685.126630253 Eh
Zero-point correction 0.164458 Eh
Thermal correction to Energy 0.177760 Eh
Thermal correction to Enthalpy 0.178704 Eh
Thermal correction to Gibbs Free Energy 0.124927 Eh
Sum of electronic and zero-point Energies -684.962173 Eh
Sum of electronic and thermal Energies -684.948871 Eh
Sum of electronic and thermal Enthalpies -684.947926 Eh
Sum of electronic and thermal Free Energies -685.001703 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.1725 0.3692 0.1165 2.2067

Quadrupole moment

XX YY ZZ XY XZ YZ
-71.0793 -70.2958 -74.9449 2.1557 -4.9635 -0.9379

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