GENERAL INFO

Title: 000091339
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/59154
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: -620.121231109 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.4546 0.5397 -1.5183 2.1707

Quadrupole moment

XX YY ZZ XY XZ YZ
-93.4660 -84.8324 -88.8229 -0.1936 8.5424 3.7447

JOB |

Energies

Energy Value Units
SCF Done: -620.121214412 Eh
Zero-point correction 0.317437 Eh
Thermal correction to Energy 0.332926 Eh
Thermal correction to Enthalpy 0.333870 Eh
Thermal correction to Gibbs Free Energy 0.275135 Eh
Sum of electronic and zero-point Energies -619.803778 Eh
Sum of electronic and thermal Energies -619.788288 Eh
Sum of electronic and thermal Enthalpies -619.787344 Eh
Sum of electronic and thermal Free Energies -619.846079 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.4907 0.5330 1.4853 2.1708

Quadrupole moment

XX YY ZZ XY XZ YZ
-93.8230 -84.9919 -88.3825 0.1727 8.6482 -3.5160

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