GENERAL INFO

Title: 000008763
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/8506
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 12 H 20 O 6
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: -919.517345802 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.4453 -0.4012 2.5518 2.9600

Quadrupole moment

XX YY ZZ XY XZ YZ
-99.1735 -99.4120 -109.1667 5.2445 2.7840 -4.2882

JOB |

Energies

Energy Value Units
SCF Done: -919.517253313 Eh
Zero-point correction 0.309337 Eh
Thermal correction to Energy 0.331210 Eh
Thermal correction to Enthalpy 0.332154 Eh
Thermal correction to Gibbs Free Energy 0.252344 Eh
Sum of electronic and zero-point Energies -919.207917 Eh
Sum of electronic and thermal Energies -919.186043 Eh
Sum of electronic and thermal Enthalpies -919.185099 Eh
Sum of electronic and thermal Free Energies -919.264909 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.4815 -0.4056 2.5299 2.9597

Quadrupole moment

XX YY ZZ XY XZ YZ
-95.7596 -101.0695 -110.8978 3.5315 1.8110 -3.2467

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