GENERAL INFO

Title: 000081040
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/50276
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 11 H 20 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: -580.865748510 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.5914 -1.7245 0.7422 1.9683

Quadrupole moment

XX YY ZZ XY XZ YZ
-70.4627 -85.8542 -80.8677 1.6581 -0.9520 3.7352

JOB |

Energies

Energy Value Units
SCF Done: -580.865766933 Eh
Zero-point correction 0.291985 Eh
Thermal correction to Energy 0.306668 Eh
Thermal correction to Enthalpy 0.307612 Eh
Thermal correction to Gibbs Free Energy 0.248742 Eh
Sum of electronic and zero-point Energies -580.573781 Eh
Sum of electronic and thermal Energies -580.559099 Eh
Sum of electronic and thermal Enthalpies -580.558155 Eh
Sum of electronic and thermal Free Energies -580.617025 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.6052 1.7191 0.7435 1.9683

Quadrupole moment

XX YY ZZ XY XZ YZ
-70.5776 -85.8263 -80.9074 1.9158 1.0283 -3.7721

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