GENERAL INFO

Title: 000128864
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/67520
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 18 H 32 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: -854.378390295 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.3734 -0.7525 -1.1367 1.4134

Quadrupole moment

XX YY ZZ XY XZ YZ
-125.0523 -121.8825 -125.6322 -0.5908 -4.5344 0.4741

JOB |

Energies

Energy Value Units
SCF Done: -854.378374154 Eh
Zero-point correction 0.460748 Eh
Thermal correction to Energy 0.485671 Eh
Thermal correction to Enthalpy 0.486615 Eh
Thermal correction to Gibbs Free Energy 0.401894 Eh
Sum of electronic and zero-point Energies -853.917626 Eh
Sum of electronic and thermal Energies -853.892703 Eh
Sum of electronic and thermal Enthalpies -853.891759 Eh
Sum of electronic and thermal Free Energies -853.976480 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.3312 -0.8892 -1.0480 1.4137

Quadrupole moment

XX YY ZZ XY XZ YZ
-124.9683 -121.9524 -125.7188 -1.2749 -4.4887 -0.1823

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