GENERAL INFO

Title: 000017351
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/11788
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 18 H 34 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: -855.593696199 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.3303 1.8597 -0.0195 2.2866

Quadrupole moment

XX YY ZZ XY XZ YZ
-135.7684 -131.2663 -125.5465 17.9763 -0.1020 0.0917

JOB |

Energies

Energy Value Units
SCF Done: -855.593696968 Eh
Zero-point correction 0.483012 Eh
Thermal correction to Energy 0.509281 Eh
Thermal correction to Enthalpy 0.510225 Eh
Thermal correction to Gibbs Free Energy 0.421407 Eh
Sum of electronic and zero-point Energies -855.110685 Eh
Sum of electronic and thermal Energies -855.084416 Eh
Sum of electronic and thermal Enthalpies -855.083472 Eh
Sum of electronic and thermal Free Energies -855.172290 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.3273 1.8619 0.0109 2.2866

Quadrupole moment

XX YY ZZ XY XZ YZ
-136.2706 -131.3866 -125.5457 -18.3983 -0.0164 -0.0099

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