GENERAL INFO

Title: 000297729
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/188943
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C12H16O
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: -541.368915945 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.6255 1.0157 2.5390 3.1813

Quadrupole moment

XX YY ZZ XY XZ YZ
-70.1289 -80.5336 -79.1305 -2.0633 -2.4621 1.8725

JOB |

Energies

Energy Value Units
SCF Done: -541.368911168 Eh
Zero-point correction 0.246950 Eh
Thermal correction to Energy 0.260448 Eh
Thermal correction to Enthalpy 0.261392 Eh
Thermal correction to Gibbs Free Energy 0.205888 Eh
Sum of electronic and zero-point Energies -541.121961 Eh
Sum of electronic and thermal Energies -541.108463 Eh
Sum of electronic and thermal Enthalpies -541.107519 Eh
Sum of electronic and thermal Free Energies -541.163023 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.6728 1.9904 -1.8331 3.1812

Quadrupole moment

XX YY ZZ XY XZ YZ
-70.3287 -77.5447 -81.4338 3.6597 0.4241 -1.1477

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