GENERAL INFO

Title: 000094214
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/61909
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: -725.574181174 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.9626 4.5019 1.2840 4.7793

Quadrupole moment

XX YY ZZ XY XZ YZ
-87.4538 -75.5433 -78.5781 -3.7935 -1.9129 -4.8981

JOB |

Energies

Energy Value Units
SCF Done: -725.574191036 Eh
Zero-point correction 0.216993 Eh
Thermal correction to Energy 0.231458 Eh
Thermal correction to Enthalpy 0.232403 Eh
Thermal correction to Gibbs Free Energy 0.176357 Eh
Sum of electronic and zero-point Energies -725.357198 Eh
Sum of electronic and thermal Energies -725.342733 Eh
Sum of electronic and thermal Enthalpies -725.341788 Eh
Sum of electronic and thermal Free Energies -725.397834 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.1166 4.4658 -1.2852 4.7793

Quadrupole moment

XX YY ZZ XY XZ YZ
-87.1339 -76.0004 -78.6313 4.1011 -1.9225 4.9801

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