GENERAL INFO

Title: 000260731
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/159301
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C12H18O
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: -542.561705813 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.9382 -1.0513 0.1332 2.2090

Quadrupole moment

XX YY ZZ XY XZ YZ
-84.8386 -76.7839 -79.9739 -5.0525 -1.0180 0.2859

JOB |

Energies

Energy Value Units
SCF Done: -542.561719831 Eh
Zero-point correction 0.267921 Eh
Thermal correction to Energy 0.282183 Eh
Thermal correction to Enthalpy 0.283127 Eh
Thermal correction to Gibbs Free Energy 0.227341 Eh
Sum of electronic and zero-point Energies -542.293799 Eh
Sum of electronic and thermal Energies -542.279537 Eh
Sum of electronic and thermal Enthalpies -542.278593 Eh
Sum of electronic and thermal Free Energies -542.334379 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.9500 -0.9449 -0.4276 2.2086

Quadrupole moment

XX YY ZZ XY XZ YZ
-85.0312 -76.7499 -79.8235 4.9941 0.4906 0.7720

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