GENERAL INFO

Title: 000165105
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/103971
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: -685.152929726 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.4262 3.8154 -0.9537 3.9558

Quadrupole moment

XX YY ZZ XY XZ YZ
-73.9307 -81.1729 -63.5603 2.9150 -8.0861 1.7897

JOB |

Energies

Energy Value Units
SCF Done: -685.152843914 Eh
Zero-point correction 0.166956 Eh
Thermal correction to Energy 0.179171 Eh
Thermal correction to Enthalpy 0.180115 Eh
Thermal correction to Gibbs Free Energy 0.128707 Eh
Sum of electronic and zero-point Energies -684.985888 Eh
Sum of electronic and thermal Energies -684.973673 Eh
Sum of electronic and thermal Enthalpies -684.972729 Eh
Sum of electronic and thermal Free Energies -685.024137 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.2430 -3.8072 1.0465 3.9559

Quadrupole moment

XX YY ZZ XY XZ YZ
-73.8432 -81.8007 -63.6700 -2.4843 7.9831 2.9792

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