GENERAL INFO

Title: 000069721
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/49728
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: -580.843272113 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.9132 -1.8774 -0.0946 2.0898

Quadrupole moment

XX YY ZZ XY XZ YZ
-74.5998 -81.1581 -82.7916 -1.6131 0.9676 0.9180

JOB |

Energies

Energy Value Units
SCF Done: -580.843280336 Eh
Zero-point correction 0.292789 Eh
Thermal correction to Energy 0.305845 Eh
Thermal correction to Enthalpy 0.306789 Eh
Thermal correction to Gibbs Free Energy 0.254883 Eh
Sum of electronic and zero-point Energies -580.550491 Eh
Sum of electronic and thermal Energies -580.537435 Eh
Sum of electronic and thermal Enthalpies -580.536491 Eh
Sum of electronic and thermal Free Energies -580.588397 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.9173 1.8775 0.0057 2.0897

Quadrupole moment

XX YY ZZ XY XZ YZ
-74.6368 -81.1150 -82.8821 1.4874 -1.0147 0.8546

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