GENERAL INFO

Title: 000004557
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/4856
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: -811.383996790 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.2660 1.5030 1.4718 3.0919

Quadrupole moment

XX YY ZZ XY XZ YZ
-131.2790 -119.5328 -108.3849 0.5550 8.0827 0.3125

JOB |

Energies

Energy Value Units
SCF Done: -811.383979616 Eh
Zero-point correction 0.360157 Eh
Thermal correction to Energy 0.384400 Eh
Thermal correction to Enthalpy 0.385344 Eh
Thermal correction to Gibbs Free Energy 0.300244 Eh
Sum of electronic and zero-point Energies -811.023823 Eh
Sum of electronic and thermal Energies -810.999580 Eh
Sum of electronic and thermal Enthalpies -810.998636 Eh
Sum of electronic and thermal Free Energies -811.083735 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.2760 1.4342 1.5242 3.0920

Quadrupole moment

XX YY ZZ XY XZ YZ
-132.7108 -119.6679 -108.5217 0.7458 8.6986 -0.1345

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