GENERAL INFO

Title: 000008973
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/8386
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: -725.564967824 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.2090 3.9352 -2.7786 5.2997

Quadrupole moment

XX YY ZZ XY XZ YZ
-79.2383 -78.8046 -79.8291 6.6675 5.3693 -4.9196

JOB |

Energies

Energy Value Units
SCF Done: -725.564940281 Eh
Zero-point correction 0.214830 Eh
Thermal correction to Energy 0.230240 Eh
Thermal correction to Enthalpy 0.231184 Eh
Thermal correction to Gibbs Free Energy 0.172000 Eh
Sum of electronic and zero-point Energies -725.350111 Eh
Sum of electronic and thermal Energies -725.334700 Eh
Sum of electronic and thermal Enthalpies -725.333756 Eh
Sum of electronic and thermal Free Energies -725.392941 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.8325 3.8269 -2.3276 5.2996

Quadrupole moment

XX YY ZZ XY XZ YZ
-80.9634 -75.8527 -80.5659 5.0724 7.1835 -3.3795

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