GENERAL INFO

Title: 000117890
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/108675
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 14 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: -697.351029631 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1420 -1.5016 0.7235 1.6728

Quadrupole moment

XX YY ZZ XY XZ YZ
-93.2305 -97.2933 -99.3934 8.4094 -0.7804 2.7679

JOB |

Energies

Energy Value Units
SCF Done: -697.351014574 Eh
Zero-point correction 0.348291 Eh
Thermal correction to Energy 0.368199 Eh
Thermal correction to Enthalpy 0.369143 Eh
Thermal correction to Gibbs Free Energy 0.295000 Eh
Sum of electronic and zero-point Energies -697.002723 Eh
Sum of electronic and thermal Energies -696.982816 Eh
Sum of electronic and thermal Enthalpies -696.981871 Eh
Sum of electronic and thermal Free Energies -697.056014 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1456 -1.5298 0.6607 1.6728

Quadrupole moment

XX YY ZZ XY XZ YZ
-92.9885 -97.6854 -98.9080 8.3959 -0.5602 2.3047

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