GENERAL INFO

Title: 000086882
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/57309
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 12 H 22 O 2
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: -620.085345299 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.5073 0.4717 -1.6463 2.2814

Quadrupole moment

XX YY ZZ XY XZ YZ
-92.5902 -83.5014 -90.7205 6.2372 -8.0953 3.7144

JOB |

Energies

Energy Value Units
SCF Done: -620.085341756 Eh
Zero-point correction 0.314932 Eh
Thermal correction to Energy 0.332321 Eh
Thermal correction to Enthalpy 0.333265 Eh
Thermal correction to Gibbs Free Energy 0.265875 Eh
Sum of electronic and zero-point Energies -619.770410 Eh
Sum of electronic and thermal Energies -619.753021 Eh
Sum of electronic and thermal Enthalpies -619.752077 Eh
Sum of electronic and thermal Free Energies -619.819467 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.5480 0.1262 -1.6710 2.2814

Quadrupole moment

XX YY ZZ XY XZ YZ
-93.6559 -82.2986 -91.1736 4.5781 -9.3439 1.9149

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