GENERAL INFO

Title: 000195772
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/118492
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 18 H 24 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: -849.623347580 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.2008 0.5867 -0.8501 1.0522

Quadrupole moment

XX YY ZZ XY XZ YZ
-107.7198 -112.5915 -122.9461 8.5553 -1.4032 -0.4168

JOB |

Energies

Energy Value Units
SCF Done: -849.623342012 Eh
Zero-point correction 0.374536 Eh
Thermal correction to Energy 0.394693 Eh
Thermal correction to Enthalpy 0.395637 Eh
Thermal correction to Gibbs Free Energy 0.326897 Eh
Sum of electronic and zero-point Energies -849.248806 Eh
Sum of electronic and thermal Energies -849.228649 Eh
Sum of electronic and thermal Enthalpies -849.227705 Eh
Sum of electronic and thermal Free Energies -849.296445 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1874 -0.5955 0.8471 1.0523

Quadrupole moment

XX YY ZZ XY XZ YZ
-107.6402 -112.6128 -123.0253 -8.5673 1.1375 -0.2002

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