GENERAL INFO

Title: 000109417
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/85329
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: -504.494925450 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.9148 0.0005 2.6735 2.8257

Quadrupole moment

XX YY ZZ XY XZ YZ
-75.6828 -71.1912 -78.5328 -0.5453 -7.7274 -0.9297

JOB |

Energies

Energy Value Units
SCF Done: -504.494916981 Eh
Zero-point correction 0.261530 Eh
Thermal correction to Energy 0.275444 Eh
Thermal correction to Enthalpy 0.276388 Eh
Thermal correction to Gibbs Free Energy 0.221321 Eh
Sum of electronic and zero-point Energies -504.233387 Eh
Sum of electronic and thermal Energies -504.219473 Eh
Sum of electronic and thermal Enthalpies -504.218529 Eh
Sum of electronic and thermal Free Energies -504.273596 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.8130 0.2915 -2.6906 2.8258

Quadrupole moment

XX YY ZZ XY XZ YZ
-75.0774 -71.5095 -78.7712 1.3349 -7.4776 1.8056

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