GENERAL INFO

Title: 000090873
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/60437
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 12 H 16 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: -917.089775684 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.6173 -2.6512 -3.2173 5.5194

Quadrupole moment

XX YY ZZ XY XZ YZ
-102.4521 -102.7909 -100.8101 9.9434 8.8601 -5.8065

JOB |

Energies

Energy Value Units
SCF Done: -917.089702314 Eh
Zero-point correction 0.264729 Eh
Thermal correction to Energy 0.284554 Eh
Thermal correction to Enthalpy 0.285498 Eh
Thermal correction to Gibbs Free Energy 0.213055 Eh
Sum of electronic and zero-point Energies -916.824974 Eh
Sum of electronic and thermal Energies -916.805149 Eh
Sum of electronic and thermal Enthalpies -916.804205 Eh
Sum of electronic and thermal Free Energies -916.876647 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1642 3.4146 4.3334 5.5195

Quadrupole moment

XX YY ZZ XY XZ YZ
-93.4495 -107.0130 -109.3857 3.1940 0.1850 -13.8532

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