GENERAL INFO

Title: 000089290
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/58170
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: -811.539563039 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.3297 2.0832 1.0607 2.3608

Quadrupole moment

XX YY ZZ XY XZ YZ
-103.4350 -110.3033 -117.4024 7.7952 5.0098 -3.7745

JOB |

Energies

Energy Value Units
SCF Done: -811.539641032 Eh
Zero-point correction 0.369515 Eh
Thermal correction to Energy 0.388580 Eh
Thermal correction to Enthalpy 0.389524 Eh
Thermal correction to Gibbs Free Energy 0.322772 Eh
Sum of electronic and zero-point Energies -811.170126 Eh
Sum of electronic and thermal Energies -811.151061 Eh
Sum of electronic and thermal Enthalpies -811.150117 Eh
Sum of electronic and thermal Free Energies -811.216869 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.2838 -1.9267 -1.3349 2.3611

Quadrupole moment

XX YY ZZ XY XZ YZ
-103.6647 -108.4190 -118.7411 -7.3915 -5.8703 -2.5229

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