GENERAL INFO

Title: 000028151
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/18062
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: -580.843930663 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.2154 -1.8750 0.2066 1.8986

Quadrupole moment

XX YY ZZ XY XZ YZ
-67.1801 -85.9420 -80.5947 -6.6907 0.3222 0.7364

JOB |

Energies

Energy Value Units
SCF Done: -580.843924250 Eh
Zero-point correction 0.287185 Eh
Thermal correction to Energy 0.304099 Eh
Thermal correction to Enthalpy 0.305044 Eh
Thermal correction to Gibbs Free Energy 0.240491 Eh
Sum of electronic and zero-point Energies -580.556739 Eh
Sum of electronic and thermal Energies -580.539825 Eh
Sum of electronic and thermal Enthalpies -580.538881 Eh
Sum of electronic and thermal Free Energies -580.603433 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.2107 1.8870 -0.0160 1.8988

Quadrupole moment

XX YY ZZ XY XZ YZ
-67.1883 -86.2004 -80.5062 6.8727 0.1979 -0.0014

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