GENERAL INFO

Title: 000113418
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/87618
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: -660.317896798 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.0139 -3.6176 -1.1488 4.8467

Quadrupole moment

XX YY ZZ XY XZ YZ
-100.9116 -108.5917 -99.2334 10.4103 1.5063 -3.9065

JOB |

Energies

Energy Value Units
SCF Done: -660.317868472 Eh
Zero-point correction 0.354495 Eh
Thermal correction to Energy 0.371539 Eh
Thermal correction to Enthalpy 0.372483 Eh
Thermal correction to Gibbs Free Energy 0.311166 Eh
Sum of electronic and zero-point Energies -659.963373 Eh
Sum of electronic and thermal Energies -659.946330 Eh
Sum of electronic and thermal Enthalpies -659.945386 Eh
Sum of electronic and thermal Free Energies -660.006703 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.9419 -4.2744 1.2034 4.8467

Quadrupole moment

XX YY ZZ XY XZ YZ
-96.1586 -113.9047 -99.2371 -7.0841 0.3437 4.3918

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