GENERAL INFO

Title: 000193736
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/115816
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: -611.170477153 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.0755 2.4831 -0.7104 2.7977

Quadrupole moment

XX YY ZZ XY XZ YZ
-82.4331 -66.4435 -63.5743 0.8515 2.9512 1.6796

JOB |

Energies

Energy Value Units
SCF Done: -611.170473412 Eh
Zero-point correction 0.182920 Eh
Thermal correction to Energy 0.195920 Eh
Thermal correction to Enthalpy 0.196864 Eh
Thermal correction to Gibbs Free Energy 0.143133 Eh
Sum of electronic and zero-point Energies -610.987553 Eh
Sum of electronic and thermal Energies -610.974553 Eh
Sum of electronic and thermal Enthalpies -610.973609 Eh
Sum of electronic and thermal Free Energies -611.027341 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.8424 2.5160 0.8878 2.7978

Quadrupole moment

XX YY ZZ XY XZ YZ
-82.6440 -67.4047 -63.1741 -0.6746 -2.2833 -1.7399

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