GENERAL INFO

Title: 000163796
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/100856
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 15 H 24 O 1
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: -660.283245394 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.2329 3.1649 0.4703 3.4289

Quadrupole moment

XX YY ZZ XY XZ YZ
-95.0766 -111.7757 -96.6446 -1.0566 -0.5105 -1.2836

JOB |

Energies

Energy Value Units
SCF Done: -660.283222276 Eh
Zero-point correction 0.355264 Eh
Thermal correction to Energy 0.371096 Eh
Thermal correction to Enthalpy 0.372041 Eh
Thermal correction to Gibbs Free Energy 0.313901 Eh
Sum of electronic and zero-point Energies -659.927958 Eh
Sum of electronic and thermal Energies -659.912126 Eh
Sum of electronic and thermal Enthalpies -659.911182 Eh
Sum of electronic and thermal Free Energies -659.969321 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.3569 -3.1248 -0.3910 3.4290

Quadrupole moment

XX YY ZZ XY XZ YZ
-95.1377 -112.0379 -96.5811 1.7261 0.5107 -0.9019

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