GENERAL INFO

Title: 000080127
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/50841
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 6 H 12 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: -686.332904832 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.7090 -1.2720 1.2205 3.2321

Quadrupole moment

XX YY ZZ XY XZ YZ
-77.8784 -70.2231 -75.1047 7.6782 -1.5146 0.8798

JOB |

Energies

Energy Value Units
SCF Done: -686.332866685 Eh
Zero-point correction 0.187491 Eh
Thermal correction to Energy 0.201220 Eh
Thermal correction to Enthalpy 0.202164 Eh
Thermal correction to Gibbs Free Energy 0.146543 Eh
Sum of electronic and zero-point Energies -686.145375 Eh
Sum of electronic and thermal Energies -686.131647 Eh
Sum of electronic and thermal Enthalpies -686.130703 Eh
Sum of electronic and thermal Free Energies -686.186324 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.7273 -0.0434 1.7330 3.2316

Quadrupole moment

XX YY ZZ XY XZ YZ
-77.9614 -71.7516 -73.8245 4.6005 -6.3667 -2.5901

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