GENERAL INFO

Title: 000151050
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/99515
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 7 H 14 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: -725.558915862 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.3387 5.0281 0.7571 5.5968

Quadrupole moment

XX YY ZZ XY XZ YZ
-79.7782 -79.1722 -78.6775 4.6411 10.7301 0.4979

JOB |

Energies

Energy Value Units
SCF Done: -725.558869796 Eh
Zero-point correction 0.214475 Eh
Thermal correction to Energy 0.230114 Eh
Thermal correction to Enthalpy 0.231058 Eh
Thermal correction to Gibbs Free Energy 0.170865 Eh
Sum of electronic and zero-point Energies -725.344395 Eh
Sum of electronic and thermal Energies -725.328756 Eh
Sum of electronic and thermal Enthalpies -725.327812 Eh
Sum of electronic and thermal Free Energies -725.388005 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.6131 5.1176 -1.5917 5.5969

Quadrupole moment

XX YY ZZ XY XZ YZ
-79.5511 -80.6042 -77.9437 -2.6961 11.2861 1.4286

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