GENERAL INFO

Title: 000221748
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/130634
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C15H22O2
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: -734.274526134 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.5004 -0.4504 -1.6249 1.7588

Quadrupole moment

XX YY ZZ XY XZ YZ
-96.7878 -92.6581 -112.3223 0.7359 -1.9825 4.7396

JOB |

Energies

Energy Value Units
SCF Done: -734.274481496 Eh
Zero-point correction 0.332143 Eh
Thermal correction to Energy 0.351427 Eh
Thermal correction to Enthalpy 0.352371 Eh
Thermal correction to Gibbs Free Energy 0.285074 Eh
Sum of electronic and zero-point Energies -733.942338 Eh
Sum of electronic and thermal Energies -733.923055 Eh
Sum of electronic and thermal Enthalpies -733.922110 Eh
Sum of electronic and thermal Free Energies -733.989408 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.5043 0.3876 1.6398 1.7588

Quadrupole moment

XX YY ZZ XY XZ YZ
-97.1658 -93.4205 -111.2655 -0.5566 3.2674 5.7590

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