GENERAL INFO

Title: 000103390
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/83739
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 11 H 18 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: -579.625882655 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0427 1.6439 -0.9098 1.8793

Quadrupole moment

XX YY ZZ XY XZ YZ
-71.0623 -76.9353 -79.9111 -7.9675 2.5633 1.6580

JOB |

Energies

Energy Value Units
SCF Done: -579.625882831 Eh
Zero-point correction 0.263737 Eh
Thermal correction to Energy 0.280056 Eh
Thermal correction to Enthalpy 0.281000 Eh
Thermal correction to Gibbs Free Energy 0.216891 Eh
Sum of electronic and zero-point Energies -579.362146 Eh
Sum of electronic and thermal Energies -579.345827 Eh
Sum of electronic and thermal Enthalpies -579.344882 Eh
Sum of electronic and thermal Free Energies -579.408992 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0215 1.7012 -0.7986 1.8794

Quadrupole moment

XX YY ZZ XY XZ YZ
-71.6131 -76.9476 -79.4730 -8.3238 2.2424 1.5475

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