GENERAL INFO

Title: 000242371
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/146094
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: -920.653538657 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0004 -0.0056 0.0018 0.0059

Quadrupole moment

XX YY ZZ XY XZ YZ
-99.3321 -109.6576 -104.1369 0.0050 4.9238 0.0083

JOB |

Energies

Energy Value Units
SCF Done: -920.653548792 Eh
Zero-point correction 0.332501 Eh
Thermal correction to Energy 0.355051 Eh
Thermal correction to Enthalpy 0.355995 Eh
Thermal correction to Gibbs Free Energy 0.274355 Eh
Sum of electronic and zero-point Energies -920.321048 Eh
Sum of electronic and thermal Energies -920.298498 Eh
Sum of electronic and thermal Enthalpies -920.297554 Eh
Sum of electronic and thermal Free Energies -920.379194 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0004 -0.0056 0.0018 0.0059

Quadrupole moment

XX YY ZZ XY XZ YZ
-99.1778 -109.6598 -104.2909 -0.0023 4.8457 0.0018

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