GENERAL INFO

Title: 000166222
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/103684
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: -660.287073064 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.7209 -0.1779 -1.3726 3.9699

Quadrupole moment

XX YY ZZ XY XZ YZ
-114.9292 -98.0555 -96.1100 1.0817 4.7318 -0.1868

JOB |

Energies

Energy Value Units
SCF Done: -660.286945333 Eh
Zero-point correction 0.349906 Eh
Thermal correction to Energy 0.368838 Eh
Thermal correction to Enthalpy 0.369783 Eh
Thermal correction to Gibbs Free Energy 0.302601 Eh
Sum of electronic and zero-point Energies -659.937039 Eh
Sum of electronic and thermal Energies -659.918107 Eh
Sum of electronic and thermal Enthalpies -659.917163 Eh
Sum of electronic and thermal Free Energies -659.984344 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.6910 -1.1291 -0.9278 3.9698

Quadrupole moment

XX YY ZZ XY XZ YZ
-114.6164 -96.4257 -97.9855 -3.7499 -3.6807 0.5790

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