GENERAL INFO

Title: 000273068
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/170775
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C12H20O6
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: -919.469827446 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.5223 2.2712 -2.3823 4.8208

Quadrupole moment

XX YY ZZ XY XZ YZ
-97.5600 -103.5900 -106.0755 -11.8709 4.7732 -0.8855

JOB |

Energies

Energy Value Units
SCF Done: -919.469885559 Eh
Zero-point correction 0.308516 Eh
Thermal correction to Energy 0.330739 Eh
Thermal correction to Enthalpy 0.331683 Eh
Thermal correction to Gibbs Free Energy 0.254462 Eh
Sum of electronic and zero-point Energies -919.161369 Eh
Sum of electronic and thermal Energies -919.139146 Eh
Sum of electronic and thermal Enthalpies -919.138202 Eh
Sum of electronic and thermal Free Energies -919.215424 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.8274 -1.0633 -4.3327 4.8210

Quadrupole moment

XX YY ZZ XY XZ YZ
-87.9185 -107.7757 -110.7883 0.3867 -4.4346 -2.8556

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