GENERAL INFO

Title: 000179451
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/110078
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 9 H 18 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: -804.099681871 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.3503 1.9321 -0.2992 3.8790

Quadrupole moment

XX YY ZZ XY XZ YZ
-83.7450 -106.8835 -88.6870 -4.7840 1.4379 3.5246

JOB |

Energies

Energy Value Units
SCF Done: -804.099649983 Eh
Zero-point correction 0.272921 Eh
Thermal correction to Energy 0.290107 Eh
Thermal correction to Enthalpy 0.291051 Eh
Thermal correction to Gibbs Free Energy 0.227173 Eh
Sum of electronic and zero-point Energies -803.826729 Eh
Sum of electronic and thermal Energies -803.809543 Eh
Sum of electronic and thermal Enthalpies -803.808599 Eh
Sum of electronic and thermal Free Energies -803.872477 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.3923 -1.8281 -0.4470 3.8794

Quadrupole moment

XX YY ZZ XY XZ YZ
-83.8979 -105.7079 -89.5323 -5.0120 -2.0283 -5.1715

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