GENERAL INFO

Title: 000011249
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/7368
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 6 H 12
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: -235.476560196 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.4806 -0.2804 -0.2463 0.6085

Quadrupole moment

XX YY ZZ XY XZ YZ
-39.0104 -39.6079 -40.0225 -0.7110 -0.6354 1.5365

JOB |

Energies

Energy Value Units
SCF Done: -235.476552771 Eh
Zero-point correction 0.161957 Eh
Thermal correction to Energy 0.170027 Eh
Thermal correction to Enthalpy 0.170972 Eh
Thermal correction to Gibbs Free Energy 0.130083 Eh
Sum of electronic and zero-point Energies -235.314596 Eh
Sum of electronic and thermal Energies -235.306525 Eh
Sum of electronic and thermal Enthalpies -235.305581 Eh
Sum of electronic and thermal Free Energies -235.346470 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.4760 0.3782 0.0330 0.6088

Quadrupole moment

XX YY ZZ XY XZ YZ
-39.0361 -38.3423 -41.3447 0.9986 0.0931 0.2532

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