GENERAL INFO

Title: 000103659
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/83560
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: -579.652325356 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0244 -0.5412 1.4508 1.5486

Quadrupole moment

XX YY ZZ XY XZ YZ
-70.6934 -78.4935 -84.4872 -0.4254 3.4891 1.8209

JOB |

Energies

Energy Value Units
SCF Done: -579.652242498 Eh
Zero-point correction 0.269282 Eh
Thermal correction to Energy 0.282652 Eh
Thermal correction to Enthalpy 0.283596 Eh
Thermal correction to Gibbs Free Energy 0.227882 Eh
Sum of electronic and zero-point Energies -579.382960 Eh
Sum of electronic and thermal Energies -579.369590 Eh
Sum of electronic and thermal Enthalpies -579.368646 Eh
Sum of electronic and thermal Free Energies -579.424361 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0114 -0.2429 -1.5293 1.5485

Quadrupole moment

XX YY ZZ XY XZ YZ
-70.6269 -78.3990 -84.6566 -1.2831 -3.1188 -1.6542

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