GENERAL INFO

Title: 000093689
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/64970
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 6 H 6 O 9
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: -908.227236634 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0052 -0.0060 3.1640 3.1640

Quadrupole moment

XX YY ZZ XY XZ YZ
-65.0978 -86.0393 -81.5725 -1.4596 0.0085 -0.0034

JOB |

Energies

Energy Value Units
SCF Done: -908.227283327 Eh
Zero-point correction 0.131199 Eh
Thermal correction to Energy 0.146797 Eh
Thermal correction to Enthalpy 0.147741 Eh
Thermal correction to Gibbs Free Energy 0.084424 Eh
Sum of electronic and zero-point Energies -908.096084 Eh
Sum of electronic and thermal Energies -908.080487 Eh
Sum of electronic and thermal Enthalpies -908.079543 Eh
Sum of electronic and thermal Free Energies -908.142859 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0043 -3.1635 0.0162 3.1635

Quadrupole moment

XX YY ZZ XY XZ YZ
-65.4335 -82.4144 -85.7026 -0.0082 -3.0082 -0.0133

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