GENERAL INFO

Title: 000289716
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/183169
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C13H22O2
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: -658.083794056 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.4296 1.8920 0.2531 2.3849

Quadrupole moment

XX YY ZZ XY XZ YZ
-91.9902 -97.7688 -91.6542 -6.2012 -1.6263 -1.3982

JOB |

Energies

Energy Value Units
SCF Done: -658.083720624 Eh
Zero-point correction 0.319428 Eh
Thermal correction to Energy 0.338889 Eh
Thermal correction to Enthalpy 0.339833 Eh
Thermal correction to Gibbs Free Energy 0.266026 Eh
Sum of electronic and zero-point Energies -657.764293 Eh
Sum of electronic and thermal Energies -657.744831 Eh
Sum of electronic and thermal Enthalpies -657.743887 Eh
Sum of electronic and thermal Free Energies -657.817695 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.4251 -1.9087 -0.1168 2.3849

Quadrupole moment

XX YY ZZ XY XZ YZ
-92.5321 -97.9706 -91.4740 5.9571 1.1626 -0.8984

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