GENERAL INFO

Title: 000012214
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/6551
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: -611.225223279 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.2145 0.0055 0.2234 3.2222

Quadrupole moment

XX YY ZZ XY XZ YZ
-75.9237 -66.4176 -63.6003 -10.4408 -0.7598 0.2630

JOB |

Energies

Energy Value Units
SCF Done: -611.225226522 Eh
Zero-point correction 0.183646 Eh
Thermal correction to Energy 0.196679 Eh
Thermal correction to Enthalpy 0.197623 Eh
Thermal correction to Gibbs Free Energy 0.142955 Eh
Sum of electronic and zero-point Energies -611.041580 Eh
Sum of electronic and thermal Energies -611.028548 Eh
Sum of electronic and thermal Enthalpies -611.027603 Eh
Sum of electronic and thermal Free Energies -611.082272 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.2160 0.0353 -0.1980 3.2223

Quadrupole moment

XX YY ZZ XY XZ YZ
-75.3910 -66.6734 -63.5608 10.5110 -0.9281 -0.2419

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