GENERAL INFO

Title: 000243603
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/147558
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C6H8O6
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: -683.969409077 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0000 1.5063 0.0000 1.5063

Quadrupole moment

XX YY ZZ XY XZ YZ
-72.5620 -58.3688 -71.4418 -0.0003 -8.3867 -0.0001

JOB |

Energies

Energy Value Units
SCF Done: -683.969409853 Eh
Zero-point correction 0.145512 Eh
Thermal correction to Energy 0.156696 Eh
Thermal correction to Enthalpy 0.157641 Eh
Thermal correction to Gibbs Free Energy 0.107843 Eh
Sum of electronic and zero-point Energies -683.823898 Eh
Sum of electronic and thermal Energies -683.812713 Eh
Sum of electronic and thermal Enthalpies -683.811769 Eh
Sum of electronic and thermal Free Energies -683.861567 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0000 -1.5061 0.0000 1.5061

Quadrupole moment

XX YY ZZ XY XZ YZ
-71.5588 -58.3757 -72.4454 -0.0004 8.3936 0.0001

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