GENERAL INFO

Title: 000090978
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/60339
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: -660.309043586 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.8735 -2.5560 0.6278 3.2307

Quadrupole moment

XX YY ZZ XY XZ YZ
-97.7486 -108.2237 -98.6299 6.0620 -1.2397 2.6594

JOB |

Energies

Energy Value Units
SCF Done: -660.308901787 Eh
Zero-point correction 0.355141 Eh
Thermal correction to Energy 0.370803 Eh
Thermal correction to Enthalpy 0.371748 Eh
Thermal correction to Gibbs Free Energy 0.314578 Eh
Sum of electronic and zero-point Energies -659.953761 Eh
Sum of electronic and thermal Energies -659.938098 Eh
Sum of electronic and thermal Enthalpies -659.937154 Eh
Sum of electronic and thermal Free Energies -659.994323 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.9755 -2.5050 0.5094 3.2307

Quadrupole moment

XX YY ZZ XY XZ YZ
-98.3088 -108.0715 -98.3915 6.6060 -1.0550 2.1197

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