GENERAL INFO

Title: 000017106
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/11951
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 6 H 12 O 5
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: -611.204378555 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.8410 3.8554 2.5899 4.9961

Quadrupole moment

XX YY ZZ XY XZ YZ
-65.0184 -66.2059 -63.4630 -2.9426 1.7158 6.2765

JOB |

Energies

Energy Value Units
SCF Done: -611.204363597 Eh
Zero-point correction 0.185587 Eh
Thermal correction to Energy 0.197133 Eh
Thermal correction to Enthalpy 0.198077 Eh
Thermal correction to Gibbs Free Energy 0.149513 Eh
Sum of electronic and zero-point Energies -611.018776 Eh
Sum of electronic and thermal Energies -611.007231 Eh
Sum of electronic and thermal Enthalpies -611.006287 Eh
Sum of electronic and thermal Free Energies -611.054850 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.9274 3.7311 2.7067 4.9962

Quadrupole moment

XX YY ZZ XY XZ YZ
-64.9070 -67.2257 -63.1571 -3.1387 1.5067 5.7313

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