GENERAL INFO

Title: 000173289
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/107663
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 15 H 24 O 1
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: -660.263882564 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.4689 -3.5318 0.1887 3.8298

Quadrupole moment

XX YY ZZ XY XZ YZ
-96.9772 -108.5177 -97.2709 5.2584 -0.5321 -1.3842

JOB |

Energies

Energy Value Units
SCF Done: -660.263906955 Eh
Zero-point correction 0.350421 Eh
Thermal correction to Energy 0.368769 Eh
Thermal correction to Enthalpy 0.369713 Eh
Thermal correction to Gibbs Free Energy 0.304805 Eh
Sum of electronic and zero-point Energies -659.913486 Eh
Sum of electronic and thermal Energies -659.895138 Eh
Sum of electronic and thermal Enthalpies -659.894194 Eh
Sum of electronic and thermal Free Energies -659.959101 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.3604 -3.5799 -0.0574 3.8301

Quadrupole moment

XX YY ZZ XY XZ YZ
-96.6998 -108.7870 -97.5134 4.9991 -0.1960 -2.2642

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