GENERAL INFO

Title: 000196278
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/118204
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 12 H 20 O 11
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: -1295.16163619 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.5178 -0.1950 4.3730 5.0498

Quadrupole moment

XX YY ZZ XY XZ YZ
-143.0458 -136.3589 -137.2159 11.7642 8.1864 7.1538

JOB |

Energies

Energy Value Units
SCF Done: -1295.16168385 Eh
Zero-point correction 0.331480 Eh
Thermal correction to Energy 0.355986 Eh
Thermal correction to Enthalpy 0.356930 Eh
Thermal correction to Gibbs Free Energy 0.276896 Eh
Sum of electronic and zero-point Energies -1294.830204 Eh
Sum of electronic and thermal Energies -1294.805698 Eh
Sum of electronic and thermal Enthalpies -1294.804753 Eh
Sum of electronic and thermal Free Energies -1294.884788 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.4449 -1.7088 4.0743 5.0495

Quadrupole moment

XX YY ZZ XY XZ YZ
-145.5815 -140.5610 -130.3871 7.4087 10.8493 6.1630

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