GENERAL INFO

Title: 000105903
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/86584
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 18 H 26 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: -850.805698759 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.8929 -1.0145 -1.0711 1.7245

Quadrupole moment

XX YY ZZ XY XZ YZ
-111.8516 -123.4620 -121.7937 2.9420 -0.5926 -0.2017

JOB |

Energies

Energy Value Units
SCF Done: -850.805630708 Eh
Zero-point correction 0.393016 Eh
Thermal correction to Energy 0.414602 Eh
Thermal correction to Enthalpy 0.415546 Eh
Thermal correction to Gibbs Free Energy 0.336484 Eh
Sum of electronic and zero-point Energies -850.412614 Eh
Sum of electronic and thermal Energies -850.391029 Eh
Sum of electronic and thermal Enthalpies -850.390085 Eh
Sum of electronic and thermal Free Energies -850.469147 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.8811 1.4774 -0.1231 1.7245

Quadrupole moment

XX YY ZZ XY XZ YZ
-111.5778 -122.6737 -122.2806 2.2884 2.5168 -0.7093

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