GENERAL INFO

Title: 000182158
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/118364
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 12 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: -542.562513084 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.1219 -0.8066 0.1895 1.3947

Quadrupole moment

XX YY ZZ XY XZ YZ
-77.5093 -69.4856 -84.2956 -1.6462 0.6712 -1.6825

JOB |

Energies

Energy Value Units
SCF Done: -542.562512322 Eh
Zero-point correction 0.267474 Eh
Thermal correction to Energy 0.282011 Eh
Thermal correction to Enthalpy 0.282955 Eh
Thermal correction to Gibbs Free Energy 0.226453 Eh
Sum of electronic and zero-point Energies -542.295039 Eh
Sum of electronic and thermal Energies -542.280501 Eh
Sum of electronic and thermal Enthalpies -542.279557 Eh
Sum of electronic and thermal Free Energies -542.336060 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.1097 0.8267 0.1752 1.3948

Quadrupole moment

XX YY ZZ XY XZ YZ
-77.3556 -69.3625 -84.3297 -1.6336 -0.5740 1.5909

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