GENERAL INFO

Title: 000164929
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/104059
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: -685.112576638 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.4048 -2.3102 0.4029 4.9901

Quadrupole moment

XX YY ZZ XY XZ YZ
-91.4493 -71.2938 -68.7621 2.2355 -0.2144 0.8242

JOB |

Energies

Energy Value Units
SCF Done: -685.112602201 Eh
Zero-point correction 0.162488 Eh
Thermal correction to Energy 0.176468 Eh
Thermal correction to Enthalpy 0.177412 Eh
Thermal correction to Gibbs Free Energy 0.120625 Eh
Sum of electronic and zero-point Energies -684.950114 Eh
Sum of electronic and thermal Energies -684.936134 Eh
Sum of electronic and thermal Enthalpies -684.935190 Eh
Sum of electronic and thermal Free Energies -684.991978 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.1497 -0.9392 -2.6074 4.9901

Quadrupole moment

XX YY ZZ XY XZ YZ
-90.7725 -69.4057 -70.2798 0.4308 0.4844 -1.3890

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