GENERAL INFO

Title: 000269451
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/163613
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: -541.356277110 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.6375 0.9794 1.5417 2.4531

Quadrupole moment

XX YY ZZ XY XZ YZ
-68.8070 -73.6366 -82.3712 -0.2427 -1.8368 -4.6065

JOB |

Energies

Energy Value Units
SCF Done: -541.356217862 Eh
Zero-point correction 0.249816 Eh
Thermal correction to Energy 0.261965 Eh
Thermal correction to Enthalpy 0.262909 Eh
Thermal correction to Gibbs Free Energy 0.208869 Eh
Sum of electronic and zero-point Energies -541.106402 Eh
Sum of electronic and thermal Energies -541.094253 Eh
Sum of electronic and thermal Enthalpies -541.093309 Eh
Sum of electronic and thermal Free Energies -541.147349 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.5849 -0.4347 1.8216 2.4534

Quadrupole moment

XX YY ZZ XY XZ YZ
-69.5627 -71.7771 -84.1053 0.4499 1.9635 1.2764

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