GENERAL INFO

Title: 000117161
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/89736
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 17 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: -811.542449759 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.2053 -0.2580 1.1722 3.4227

Quadrupole moment

XX YY ZZ XY XZ YZ
-119.3860 -111.2102 -116.2721 -1.0847 -5.7345 -3.2339

JOB |

Energies

Energy Value Units
SCF Done: -811.542404726 Eh
Zero-point correction 0.369819 Eh
Thermal correction to Energy 0.388749 Eh
Thermal correction to Enthalpy 0.389693 Eh
Thermal correction to Gibbs Free Energy 0.323668 Eh
Sum of electronic and zero-point Energies -811.172585 Eh
Sum of electronic and thermal Energies -811.153656 Eh
Sum of electronic and thermal Enthalpies -811.152711 Eh
Sum of electronic and thermal Free Energies -811.218737 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.2008 -0.4200 1.1369 3.4226

Quadrupole moment

XX YY ZZ XY XZ YZ
-119.6988 -110.3814 -117.2856 -0.1667 -6.0584 -2.3286

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