GENERAL INFO

Title: 000189533
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/116967
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: -849.610198732 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0656 -1.3848 0.3291 1.4249

Quadrupole moment

XX YY ZZ XY XZ YZ
-101.1940 -118.0742 -122.9695 -1.5352 0.2594 -1.9202

JOB |

Energies

Energy Value Units
SCF Done: -849.610167974 Eh
Zero-point correction 0.376736 Eh
Thermal correction to Energy 0.395836 Eh
Thermal correction to Enthalpy 0.396781 Eh
Thermal correction to Gibbs Free Energy 0.329236 Eh
Sum of electronic and zero-point Energies -849.233432 Eh
Sum of electronic and thermal Energies -849.214332 Eh
Sum of electronic and thermal Enthalpies -849.213387 Eh
Sum of electronic and thermal Free Energies -849.280932 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0711 -1.3631 0.4086 1.4248

Quadrupole moment

XX YY ZZ XY XZ YZ
-101.2417 -118.4325 -122.7687 -1.6222 -0.5903 -2.0212

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