GENERAL INFO

Title: 000128849
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/67531
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 18 H 30 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: -853.160315083 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1610 -1.3722 0.6176 1.5134

Quadrupole moment

XX YY ZZ XY XZ YZ
-115.7669 -123.2243 -124.7192 0.9810 0.4659 3.8769

JOB |

Energies

Energy Value Units
SCF Done: -853.160275333 Eh
Zero-point correction 0.436776 Eh
Thermal correction to Energy 0.461616 Eh
Thermal correction to Enthalpy 0.462561 Eh
Thermal correction to Gibbs Free Energy 0.376959 Eh
Sum of electronic and zero-point Energies -852.723500 Eh
Sum of electronic and thermal Energies -852.698659 Eh
Sum of electronic and thermal Enthalpies -852.697715 Eh
Sum of electronic and thermal Free Energies -852.783317 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1669 -1.4145 0.5116 1.5134

Quadrupole moment

XX YY ZZ XY XZ YZ
-115.7827 -123.7663 -124.1892 0.8117 0.5861 4.0173

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