GENERAL INFO

Title: 000270730
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/172537
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: -920.651930056 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.4375 -0.2837 0.0196 0.5218

Quadrupole moment

XX YY ZZ XY XZ YZ
-113.9267 -120.1473 -107.4678 22.8975 -0.4685 8.0459

JOB |

Energies

Energy Value Units
SCF Done: -920.651910301 Eh
Zero-point correction 0.333756 Eh
Thermal correction to Energy 0.353707 Eh
Thermal correction to Enthalpy 0.354651 Eh
Thermal correction to Gibbs Free Energy 0.287111 Eh
Sum of electronic and zero-point Energies -920.318154 Eh
Sum of electronic and thermal Energies -920.298203 Eh
Sum of electronic and thermal Enthalpies -920.297259 Eh
Sum of electronic and thermal Free Energies -920.364799 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.3634 -0.3749 0.0090 0.5222

Quadrupole moment

XX YY ZZ XY XZ YZ
-104.4158 -130.5301 -106.6275 19.0357 2.3595 7.2247

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