GENERAL INFO

Title: 000089315
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/58138
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: -620.118915386 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.5995 0.5335 1.3934 2.1874

Quadrupole moment

XX YY ZZ XY XZ YZ
-89.4576 -85.6705 -89.8779 -5.1142 -7.6315 -1.4304

JOB |

Energies

Energy Value Units
SCF Done: -620.118891430 Eh
Zero-point correction 0.317412 Eh
Thermal correction to Energy 0.332902 Eh
Thermal correction to Enthalpy 0.333846 Eh
Thermal correction to Gibbs Free Energy 0.274923 Eh
Sum of electronic and zero-point Energies -619.801480 Eh
Sum of electronic and thermal Energies -619.785990 Eh
Sum of electronic and thermal Enthalpies -619.785046 Eh
Sum of electronic and thermal Free Energies -619.843969 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.5836 -0.5743 1.3953 2.1874

Quadrupole moment

XX YY ZZ XY XZ YZ
-89.3766 -85.8659 -90.0898 -5.2464 7.7282 1.6399

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