GENERAL INFO

Title: 000081573
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/52932
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: -853.156991852 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.7121 0.7676 -0.4546 1.9306

Quadrupole moment

XX YY ZZ XY XZ YZ
-137.8368 -117.7665 -120.4410 6.4199 -0.5567 -2.9060

JOB |

Energies

Energy Value Units
SCF Done: -853.156946798 Eh
Zero-point correction 0.433397 Eh
Thermal correction to Energy 0.458553 Eh
Thermal correction to Enthalpy 0.459497 Eh
Thermal correction to Gibbs Free Energy 0.373089 Eh
Sum of electronic and zero-point Energies -852.723550 Eh
Sum of electronic and thermal Energies -852.698394 Eh
Sum of electronic and thermal Enthalpies -852.697450 Eh
Sum of electronic and thermal Free Energies -852.783858 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.7576 -0.7544 0.2662 1.9310

Quadrupole moment

XX YY ZZ XY XZ YZ
-138.3187 -116.0613 -121.5518 -5.1775 -1.0366 -2.0916

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