GENERAL INFO

Title: 000159630
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/96452
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 6 H 10 O 6
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: -685.116850000 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.8881 0.1431 -0.1459 4.8924

Quadrupole moment

XX YY ZZ XY XZ YZ
-72.0815 -71.1481 -73.5221 13.2168 0.7371 -2.4503

JOB |

Energies

Energy Value Units
SCF Done: -685.116841465 Eh
Zero-point correction 0.163778 Eh
Thermal correction to Energy 0.177269 Eh
Thermal correction to Enthalpy 0.178213 Eh
Thermal correction to Gibbs Free Energy 0.122741 Eh
Sum of electronic and zero-point Energies -684.953063 Eh
Sum of electronic and thermal Energies -684.939573 Eh
Sum of electronic and thermal Enthalpies -684.938628 Eh
Sum of electronic and thermal Free Energies -684.994100 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.8738 -0.1555 -0.3918 4.8920

Quadrupole moment

XX YY ZZ XY XZ YZ
-70.8048 -75.3180 -72.1037 -9.8865 -8.6348 -0.0843

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