GENERAL INFO

Title: 000106942
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/86270
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 14 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: -696.193057215 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.5333 -0.6663 0.9504 1.2773

Quadrupole moment

XX YY ZZ XY XZ YZ
-88.0547 -97.4689 -101.9568 -2.4052 0.9548 2.6870

JOB |

Energies

Energy Value Units
SCF Done: -696.192921313 Eh
Zero-point correction 0.329469 Eh
Thermal correction to Energy 0.346569 Eh
Thermal correction to Enthalpy 0.347513 Eh
Thermal correction to Gibbs Free Energy 0.285559 Eh
Sum of electronic and zero-point Energies -695.863452 Eh
Sum of electronic and thermal Energies -695.846353 Eh
Sum of electronic and thermal Enthalpies -695.845409 Eh
Sum of electronic and thermal Free Energies -695.907363 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.8101 0.4945 -0.8549 1.2774

Quadrupole moment

XX YY ZZ XY XZ YZ
-87.8324 -98.2931 -101.2827 -1.9188 0.8714 3.0283

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