GENERAL INFO

Title: 000251615
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/154869
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: -686.328892259 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.6802 0.6934 0.4803 1.0836

Quadrupole moment

XX YY ZZ XY XZ YZ
-92.0201 -77.9088 -65.4610 4.6117 -2.9548 4.3778

JOB |

Energies

Energy Value Units
SCF Done: -686.328903540 Eh
Zero-point correction 0.190154 Eh
Thermal correction to Energy 0.202792 Eh
Thermal correction to Enthalpy 0.203737 Eh
Thermal correction to Gibbs Free Energy 0.151776 Eh
Sum of electronic and zero-point Energies -686.138749 Eh
Sum of electronic and thermal Energies -686.126111 Eh
Sum of electronic and thermal Enthalpies -686.125167 Eh
Sum of electronic and thermal Free Energies -686.177127 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.5704 -0.8098 0.4386 1.0833

Quadrupole moment

XX YY ZZ XY XZ YZ
-90.9716 -78.3638 -66.2116 6.2407 1.6501 -5.4897

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