GENERAL INFO

Title: 000140805
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/73849
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 11 H 18 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: -504.519099748 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.3039 0.7009 -1.3874 3.6513

Quadrupole moment

XX YY ZZ XY XZ YZ
-87.9566 -72.0184 -73.0629 -1.7612 4.6665 -0.0955

JOB |

Energies

Energy Value Units
SCF Done: -504.519057176 Eh
Zero-point correction 0.267043 Eh
Thermal correction to Energy 0.278540 Eh
Thermal correction to Enthalpy 0.279484 Eh
Thermal correction to Gibbs Free Energy 0.230175 Eh
Sum of electronic and zero-point Energies -504.252014 Eh
Sum of electronic and thermal Energies -504.240517 Eh
Sum of electronic and thermal Enthalpies -504.239573 Eh
Sum of electronic and thermal Free Energies -504.288882 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.3182 -0.6558 1.3753 3.6513

Quadrupole moment

XX YY ZZ XY XZ YZ
-88.2952 -71.9396 -73.0062 1.4879 -4.6332 -0.2043

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