GENERAL INFO

Title: 000128846
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/67522
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: -853.140539268 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0928 0.5814 1.0851 1.2346

Quadrupole moment

XX YY ZZ XY XZ YZ
-129.0429 -117.2540 -122.3389 -6.8280 -5.3053 -4.1831

JOB |

Energies

Energy Value Units
SCF Done: -853.140332001 Eh
Zero-point correction 0.437000 Eh
Thermal correction to Energy 0.461359 Eh
Thermal correction to Enthalpy 0.462303 Eh
Thermal correction to Gibbs Free Energy 0.378436 Eh
Sum of electronic and zero-point Energies -852.703332 Eh
Sum of electronic and thermal Energies -852.678973 Eh
Sum of electronic and thermal Enthalpies -852.678029 Eh
Sum of electronic and thermal Free Energies -852.761896 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0701 0.5809 -1.0872 1.2347

Quadrupole moment

XX YY ZZ XY XZ YZ
-128.2212 -118.1406 -122.1211 7.5202 -4.8201 4.3326

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