GENERAL INFO

Title: 000161227
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/101763
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: -685.153886628 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.6607 -2.8967 1.8256 4.3362

Quadrupole moment

XX YY ZZ XY XZ YZ
-64.5703 -71.8395 -68.7421 5.3078 2.3607 3.9381

JOB |

Energies

Energy Value Units
SCF Done: -685.153892971 Eh
Zero-point correction 0.165241 Eh
Thermal correction to Energy 0.178614 Eh
Thermal correction to Enthalpy 0.179558 Eh
Thermal correction to Gibbs Free Energy 0.123655 Eh
Sum of electronic and zero-point Energies -684.988652 Eh
Sum of electronic and thermal Energies -684.975279 Eh
Sum of electronic and thermal Enthalpies -684.974335 Eh
Sum of electronic and thermal Free Energies -685.030238 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.8732 3.1969 -0.5718 4.3362

Quadrupole moment

XX YY ZZ XY XZ YZ
-64.8043 -74.2457 -66.3871 1.4504 -5.2132 1.4716

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