GENERAL INFO

Title: 000184446
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/112666
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 15 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: -734.238127966 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.3601 -1.2157 0.7386 1.4673

Quadrupole moment

XX YY ZZ XY XZ YZ
-99.7335 -100.1195 -105.9255 -1.4441 -0.5866 5.0847

JOB |

Energies

Energy Value Units
SCF Done: -734.238097812 Eh
Zero-point correction 0.335121 Eh
Thermal correction to Energy 0.352342 Eh
Thermal correction to Enthalpy 0.353286 Eh
Thermal correction to Gibbs Free Energy 0.291220 Eh
Sum of electronic and zero-point Energies -733.902976 Eh
Sum of electronic and thermal Energies -733.885756 Eh
Sum of electronic and thermal Enthalpies -733.884812 Eh
Sum of electronic and thermal Free Energies -733.946878 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.4156 -1.2200 -0.7007 1.4670

Quadrupole moment

XX YY ZZ XY XZ YZ
-99.5882 -100.5493 -105.5513 1.4160 -0.8300 -5.1671

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