GENERAL INFO

Title: 000219358
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/128947
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C8H12O6
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: -762.449610640 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0002 0.3790 -0.0015 0.3790

Quadrupole moment

XX YY ZZ XY XZ YZ
-81.0576 -57.9899 -89.7548 -0.0039 -6.4866 -0.0991

JOB |

Energies

Energy Value Units
SCF Done: -762.449617505 Eh
Zero-point correction 0.198195 Eh
Thermal correction to Energy 0.214389 Eh
Thermal correction to Enthalpy 0.215333 Eh
Thermal correction to Gibbs Free Energy 0.150983 Eh
Sum of electronic and zero-point Energies -762.251423 Eh
Sum of electronic and thermal Energies -762.235228 Eh
Sum of electronic and thermal Enthalpies -762.234284 Eh
Sum of electronic and thermal Free Energies -762.298634 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0006 0.3791 -0.0003 0.3791

Quadrupole moment

XX YY ZZ XY XZ YZ
-81.3646 -57.9594 -89.4479 -0.0076 -6.6823 -0.0029

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