GENERAL INFO

Title: 000086642
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/58461
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 19 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: -888.843867462 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.4972 -2.7887 -1.2068 3.9331

Quadrupole moment

XX YY ZZ XY XZ YZ
-150.6698 -123.1002 -124.3408 3.0740 -11.2588 1.3285

JOB |

Energies

Energy Value Units
SCF Done: -888.843966921 Eh
Zero-point correction 0.405419 Eh
Thermal correction to Energy 0.425306 Eh
Thermal correction to Enthalpy 0.426250 Eh
Thermal correction to Gibbs Free Energy 0.357879 Eh
Sum of electronic and zero-point Energies -888.438548 Eh
Sum of electronic and thermal Energies -888.418661 Eh
Sum of electronic and thermal Enthalpies -888.417717 Eh
Sum of electronic and thermal Free Energies -888.486088 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.4851 2.9045 0.9256 3.9330

Quadrupole moment

XX YY ZZ XY XZ YZ
-150.2593 -122.6910 -125.0142 -2.2537 11.7782 1.2662

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