GENERAL INFO

Title: 000243241
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/147901
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C15H24O
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: -660.298686133 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.0151 0.2255 0.0544 2.0284

Quadrupole moment

XX YY ZZ XY XZ YZ
-90.9721 -98.0908 -102.7159 3.7006 -1.4270 -1.1499

JOB |

Energies

Energy Value Units
SCF Done: -660.298761536 Eh
Zero-point correction 0.350977 Eh
Thermal correction to Energy 0.369374 Eh
Thermal correction to Enthalpy 0.370318 Eh
Thermal correction to Gibbs Free Energy 0.306912 Eh
Sum of electronic and zero-point Energies -659.947784 Eh
Sum of electronic and thermal Energies -659.929388 Eh
Sum of electronic and thermal Enthalpies -659.928444 Eh
Sum of electronic and thermal Free Energies -659.991849 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.0145 0.2405 -0.0449 2.0293

Quadrupole moment

XX YY ZZ XY XZ YZ
-90.6566 -97.9137 -103.0195 3.6792 0.0756 0.0835

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