GENERAL INFO

Title: 000220014
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/128458
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C12H22O6
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: -920.683279658 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.2057 -0.0013 -0.0031 3.2058

Quadrupole moment

XX YY ZZ XY XZ YZ
-114.2629 -89.2679 -122.1763 0.0184 -0.0221 -0.5689

JOB |

Energies

Energy Value Units
SCF Done: -920.683275089 Eh
Zero-point correction 0.331829 Eh
Thermal correction to Energy 0.354303 Eh
Thermal correction to Enthalpy 0.355247 Eh
Thermal correction to Gibbs Free Energy 0.275393 Eh
Sum of electronic and zero-point Energies -920.351446 Eh
Sum of electronic and thermal Energies -920.328972 Eh
Sum of electronic and thermal Enthalpies -920.328028 Eh
Sum of electronic and thermal Free Energies -920.407882 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0037 3.2051 0.0020 3.2051

Quadrupole moment

XX YY ZZ XY XZ YZ
-91.5279 -115.1275 -119.9152 -0.0258 8.3420 0.0101

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