GENERAL INFO

Title: 000140469
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/72687
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: -504.506105478 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0624 1.3226 -0.6440 1.4723

Quadrupole moment

XX YY ZZ XY XZ YZ
-71.1281 -74.6225 -73.5869 -3.8028 1.0027 0.1744

JOB |

Energies

Energy Value Units
SCF Done: -504.506228914 Eh
Zero-point correction 0.269830 Eh
Thermal correction to Energy 0.279898 Eh
Thermal correction to Enthalpy 0.280842 Eh
Thermal correction to Gibbs Free Energy 0.235092 Eh
Sum of electronic and zero-point Energies -504.236399 Eh
Sum of electronic and thermal Energies -504.226331 Eh
Sum of electronic and thermal Enthalpies -504.225387 Eh
Sum of electronic and thermal Free Energies -504.271137 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0340 1.4313 -0.3455 1.4728

Quadrupole moment

XX YY ZZ XY XZ YZ
-71.0073 -74.8149 -73.5537 -3.8218 0.0866 0.0147

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