GENERAL INFO

Title: 000255281
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/156652
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C6H12O6
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: -686.358609904 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.4992 -0.0319 -0.1311 3.5018

Quadrupole moment

XX YY ZZ XY XZ YZ
-68.8505 -72.3245 -74.1878 9.5815 4.7471 1.4837

JOB |

Energies

Energy Value Units
SCF Done: -686.358628614 Eh
Zero-point correction 0.188908 Eh
Thermal correction to Energy 0.202424 Eh
Thermal correction to Enthalpy 0.203368 Eh
Thermal correction to Gibbs Free Energy 0.148500 Eh
Sum of electronic and zero-point Energies -686.169721 Eh
Sum of electronic and thermal Energies -686.156205 Eh
Sum of electronic and thermal Enthalpies -686.155261 Eh
Sum of electronic and thermal Free Energies -686.210129 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.4648 0.3987 0.3176 3.5021

Quadrupole moment

XX YY ZZ XY XZ YZ
-65.2234 -75.4015 -74.3220 4.8957 7.6745 -0.0705

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