GENERAL INFO

Title: 000249634
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/153192
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: -919.506200762 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.1569 -0.1960 2.8831 3.6059

Quadrupole moment

XX YY ZZ XY XZ YZ
-85.0536 -111.7264 -115.3693 2.3361 -0.8247 5.9764

JOB |

Energies

Energy Value Units
SCF Done: -919.506137681 Eh
Zero-point correction 0.312698 Eh
Thermal correction to Energy 0.332879 Eh
Thermal correction to Enthalpy 0.333823 Eh
Thermal correction to Gibbs Free Energy 0.260873 Eh
Sum of electronic and zero-point Energies -919.193440 Eh
Sum of electronic and thermal Energies -919.173259 Eh
Sum of electronic and thermal Enthalpies -919.172315 Eh
Sum of electronic and thermal Free Energies -919.245265 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.1240 -1.1712 -2.6681 3.6058

Quadrupole moment

XX YY ZZ XY XZ YZ
-84.9725 -115.9495 -109.8733 -2.6302 -0.8386 -5.4051

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