GENERAL INFO

Title: 000016058
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/11023
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 12 H 22 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: -920.485408876 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.4803 -0.5237 0.7970 4.5806

Quadrupole moment

XX YY ZZ XY XZ YZ
-102.2715 -81.2449 -105.9024 -11.6923 4.4823 2.0867

JOB |

Energies

Energy Value Units
SCF Done: -920.485375036 Eh
Zero-point correction 0.330946 Eh
Thermal correction to Energy 0.352226 Eh
Thermal correction to Enthalpy 0.353170 Eh
Thermal correction to Gibbs Free Energy 0.275817 Eh
Sum of electronic and zero-point Energies -920.154429 Eh
Sum of electronic and thermal Energies -920.133149 Eh
Sum of electronic and thermal Enthalpies -920.132205 Eh
Sum of electronic and thermal Free Energies -920.209558 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.4162 0.8598 0.8605 4.5807

Quadrupole moment

XX YY ZZ XY XZ YZ
-107.6848 -76.4006 -105.9265 -3.4684 4.8468 1.3983

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