GENERAL INFO

Title: 000001101
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/1115
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: -686.333121849 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.1110 -0.6635 3.0338 5.1522

Quadrupole moment

XX YY ZZ XY XZ YZ
-75.4164 -75.7160 -66.5783 -0.2172 -8.8252 -3.1225

JOB |

Energies

Energy Value Units
SCF Done: -686.333126174 Eh
Zero-point correction 0.186402 Eh
Thermal correction to Energy 0.200729 Eh
Thermal correction to Enthalpy 0.201674 Eh
Thermal correction to Gibbs Free Energy 0.144760 Eh
Sum of electronic and zero-point Energies -686.146724 Eh
Sum of electronic and thermal Energies -686.132397 Eh
Sum of electronic and thermal Enthalpies -686.131453 Eh
Sum of electronic and thermal Free Energies -686.188366 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.1534 0.7821 2.9466 5.1522

Quadrupole moment

XX YY ZZ XY XZ YZ
-75.2839 -75.4559 -67.5667 0.3390 8.4888 3.5855

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