GENERAL INFO

Title: 000147194
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/78206
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: -685.120270303 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.6598 1.6750 1.5556 6.1040

Quadrupole moment

XX YY ZZ XY XZ YZ
-68.0800 -78.8696 -72.3939 -3.8070 1.9373 -1.4685

JOB |

Energies

Energy Value Units
SCF Done: -685.120287047 Eh
Zero-point correction 0.163240 Eh
Thermal correction to Energy 0.176816 Eh
Thermal correction to Enthalpy 0.177760 Eh
Thermal correction to Gibbs Free Energy 0.122353 Eh
Sum of electronic and zero-point Energies -684.957047 Eh
Sum of electronic and thermal Energies -684.943471 Eh
Sum of electronic and thermal Enthalpies -684.942527 Eh
Sum of electronic and thermal Free Energies -684.997934 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.7600 2.0025 0.2707 6.1041

Quadrupole moment

XX YY ZZ XY XZ YZ
-67.5735 -78.6115 -70.7650 3.7499 5.7751 -0.0454

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