GENERAL INFO

Title: 000077412
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/48048
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: -696.195696012 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.0862 0.3404 -0.0828 1.1413

Quadrupole moment

XX YY ZZ XY XZ YZ
-92.4336 -97.1153 -101.2468 -11.6066 2.4607 -0.6371

JOB |

Energies

Energy Value Units
SCF Done: -696.195768759 Eh
Zero-point correction 0.328785 Eh
Thermal correction to Energy 0.346950 Eh
Thermal correction to Enthalpy 0.347895 Eh
Thermal correction to Gibbs Free Energy 0.280422 Eh
Sum of electronic and zero-point Energies -695.866984 Eh
Sum of electronic and thermal Energies -695.848818 Eh
Sum of electronic and thermal Enthalpies -695.847874 Eh
Sum of electronic and thermal Free Energies -695.915347 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.0857 0.3511 -0.0253 1.1414

Quadrupole moment

XX YY ZZ XY XZ YZ
-92.9200 -97.0978 -101.3004 11.9290 -0.5613 -0.3473

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