GENERAL INFO

Title: 000186829
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/112192
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: -811.551746773 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.2780 -0.9494 1.3578 2.0924

Quadrupole moment

XX YY ZZ XY XZ YZ
-106.4674 -111.9361 -121.0732 1.4899 -2.2987 4.7491

JOB |

Energies

Energy Value Units
SCF Done: -811.551660048 Eh
Zero-point correction 0.367859 Eh
Thermal correction to Energy 0.387791 Eh
Thermal correction to Enthalpy 0.388735 Eh
Thermal correction to Gibbs Free Energy 0.317933 Eh
Sum of electronic and zero-point Energies -811.183801 Eh
Sum of electronic and thermal Energies -811.163869 Eh
Sum of electronic and thermal Enthalpies -811.162925 Eh
Sum of electronic and thermal Free Energies -811.233727 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.2790 0.7444 -1.4794 2.0925

Quadrupole moment

XX YY ZZ XY XZ YZ
-106.8882 -110.7987 -122.1599 -1.3017 2.6780 3.2994

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