GENERAL INFO

Title: 000200979
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/119812
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 7 H 12 O 7
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: -799.533696769 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.7335 -6.1941 2.3571 7.1691

Quadrupole moment

XX YY ZZ XY XZ YZ
-79.5385 -75.9140 -81.8388 -4.1764 -3.2846 -0.1813

JOB |

Energies

Energy Value Units
SCF Done: -799.533661736 Eh
Zero-point correction 0.196293 Eh
Thermal correction to Energy 0.212471 Eh
Thermal correction to Enthalpy 0.213415 Eh
Thermal correction to Gibbs Free Energy 0.151349 Eh
Sum of electronic and zero-point Energies -799.337369 Eh
Sum of electronic and thermal Energies -799.321191 Eh
Sum of electronic and thermal Enthalpies -799.320247 Eh
Sum of electronic and thermal Free Energies -799.382312 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.5049 5.2647 -3.3756 7.1690

Quadrupole moment

XX YY ZZ XY XZ YZ
-79.9739 -76.5094 -82.4140 4.9352 1.6304 -1.3418

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