GENERAL INFO

Title: 000018553
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/13443
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: -579.646607732 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.1928 -1.3345 -0.0234 1.3486

Quadrupole moment

XX YY ZZ XY XZ YZ
-75.2647 -81.9776 -79.2024 -1.5735 -0.0759 -0.0230

JOB |

Energies

Energy Value Units
SCF Done: -579.646552846 Eh
Zero-point correction 0.270996 Eh
Thermal correction to Energy 0.282866 Eh
Thermal correction to Enthalpy 0.283810 Eh
Thermal correction to Gibbs Free Energy 0.232423 Eh
Sum of electronic and zero-point Energies -579.375557 Eh
Sum of electronic and thermal Energies -579.363687 Eh
Sum of electronic and thermal Enthalpies -579.362742 Eh
Sum of electronic and thermal Free Energies -579.414129 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1813 -1.3274 0.1564 1.3489

Quadrupole moment

XX YY ZZ XY XZ YZ
-75.2954 -81.9312 -79.2335 1.6096 -0.2367 0.2924

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