GENERAL INFO

Title: 000012600
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/10774
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 7 H 14 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: -800.724365107 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.4003 -1.2728 2.3875 5.1656

Quadrupole moment

XX YY ZZ XY XZ YZ
-123.2152 -81.3615 -81.5707 -2.1735 -2.1929 -4.1652

JOB |

Energies

Energy Value Units
SCF Done: -800.724377733 Eh
Zero-point correction 0.219618 Eh
Thermal correction to Energy 0.235508 Eh
Thermal correction to Enthalpy 0.236452 Eh
Thermal correction to Gibbs Free Energy 0.176050 Eh
Sum of electronic and zero-point Energies -800.504759 Eh
Sum of electronic and thermal Energies -800.488870 Eh
Sum of electronic and thermal Enthalpies -800.487925 Eh
Sum of electronic and thermal Free Energies -800.548328 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.3095 1.4845 2.4304 5.1655

Quadrupole moment

XX YY ZZ XY XZ YZ
-122.2016 -80.6049 -81.9874 -1.8419 3.1649 4.3428

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