GENERAL INFO

Title: 000106774
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/86359
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: -660.286770026 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.5761 0.2650 -2.0954 2.1892

Quadrupole moment

XX YY ZZ XY XZ YZ
-97.8725 -96.5965 -102.1495 0.5578 -2.6718 1.0600

JOB |

Energies

Energy Value Units
SCF Done: -660.286777838 Eh
Zero-point correction 0.355211 Eh
Thermal correction to Energy 0.370800 Eh
Thermal correction to Enthalpy 0.371744 Eh
Thermal correction to Gibbs Free Energy 0.315366 Eh
Sum of electronic and zero-point Energies -659.931567 Eh
Sum of electronic and thermal Energies -659.915978 Eh
Sum of electronic and thermal Enthalpies -659.915034 Eh
Sum of electronic and thermal Free Energies -659.971412 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.5952 0.2072 2.0966 2.1893

Quadrupole moment

XX YY ZZ XY XZ YZ
-97.9517 -96.5347 -102.2851 -0.4835 -2.7863 -0.9006

Report data Creative Commons License
This HTML file Creative Commons License