GENERAL INFO

Title: 000091576
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/58998
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: -725.572014354 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.6140 -1.9457 -1.7670 2.6991

Quadrupole moment

XX YY ZZ XY XZ YZ
-83.5010 -82.6001 -75.1808 16.6272 -1.5364 -1.5499

JOB |

Energies

Energy Value Units
SCF Done: -725.572020256 Eh
Zero-point correction 0.216682 Eh
Thermal correction to Energy 0.231283 Eh
Thermal correction to Enthalpy 0.232227 Eh
Thermal correction to Gibbs Free Energy 0.175706 Eh
Sum of electronic and zero-point Energies -725.355338 Eh
Sum of electronic and thermal Energies -725.340737 Eh
Sum of electronic and thermal Enthalpies -725.339793 Eh
Sum of electronic and thermal Free Energies -725.396314 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.3081 1.5383 1.7909 2.6990

Quadrupole moment

XX YY ZZ XY XZ YZ
-72.5340 -93.5036 -75.4024 -12.9482 1.5447 -2.1734

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