GENERAL INFO

Title: 000117288
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/89622
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: -660.277909614 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.4512 1.0283 0.0069 3.6012

Quadrupole moment

XX YY ZZ XY XZ YZ
-114.5809 -98.1632 -97.7472 5.5864 0.3527 0.8854

JOB |

Energies

Energy Value Units
SCF Done: -660.277828210 Eh
Zero-point correction 0.354323 Eh
Thermal correction to Energy 0.370493 Eh
Thermal correction to Enthalpy 0.371438 Eh
Thermal correction to Gibbs Free Energy 0.313027 Eh
Sum of electronic and zero-point Energies -659.923505 Eh
Sum of electronic and thermal Energies -659.907335 Eh
Sum of electronic and thermal Enthalpies -659.906391 Eh
Sum of electronic and thermal Free Energies -659.964801 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.4286 1.1015 -0.0189 3.6012

Quadrupole moment

XX YY ZZ XY XZ YZ
-114.6110 -98.4589 -97.7446 6.0478 0.2825 0.9093

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