GENERAL INFO

Title: 000051147
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/32543
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 18 H 38 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: -857.973615900 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.2064 -1.9163 -1.2627 3.1835

Quadrupole moment

XX YY ZZ XY XZ YZ
-139.6890 -129.4651 -131.0430 -3.7470 -6.5900 -5.6932

JOB |

Energies

Energy Value Units
SCF Done: -857.973535708 Eh
Zero-point correction 0.527772 Eh
Thermal correction to Energy 0.553469 Eh
Thermal correction to Enthalpy 0.554413 Eh
Thermal correction to Gibbs Free Energy 0.469607 Eh
Sum of electronic and zero-point Energies -857.445764 Eh
Sum of electronic and thermal Energies -857.420067 Eh
Sum of electronic and thermal Enthalpies -857.419122 Eh
Sum of electronic and thermal Free Energies -857.503928 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.1416 -2.2197 -0.7879 3.1834

Quadrupole moment

XX YY ZZ XY XZ YZ
-139.3696 -132.3179 -128.4180 -5.3301 -5.4070 -5.5971

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