GENERAL INFO

Title: 000095384
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/61018
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 13 H 24 O 2
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: -659.372889215 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.9781 0.7966 1.5799 2.0217

Quadrupole moment

XX YY ZZ XY XZ YZ
-93.3676 -93.8564 -95.4242 -1.1379 -7.2115 -4.1896

JOB |

Energies

Energy Value Units
SCF Done: -659.372805489 Eh
Zero-point correction 0.345633 Eh
Thermal correction to Energy 0.362626 Eh
Thermal correction to Enthalpy 0.363571 Eh
Thermal correction to Gibbs Free Energy 0.300297 Eh
Sum of electronic and zero-point Energies -659.027172 Eh
Sum of electronic and thermal Energies -659.010179 Eh
Sum of electronic and thermal Enthalpies -659.009235 Eh
Sum of electronic and thermal Free Energies -659.072508 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.1808 0.0396 -1.6403 2.0215

Quadrupole moment

XX YY ZZ XY XZ YZ
-93.8753 -92.7621 -96.1611 0.0181 8.3437 0.8316

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