GENERAL INFO

Title: 000237622
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/144352
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: -541.386207974 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.0601 -0.5648 0.0744 1.2034

Quadrupole moment

XX YY ZZ XY XZ YZ
-66.8654 -76.7752 -80.9875 3.4531 0.0223 -0.0027

JOB |

Energies

Energy Value Units
SCF Done: -541.386191797 Eh
Zero-point correction 0.248338 Eh
Thermal correction to Energy 0.261043 Eh
Thermal correction to Enthalpy 0.261987 Eh
Thermal correction to Gibbs Free Energy 0.210493 Eh
Sum of electronic and zero-point Energies -541.137853 Eh
Sum of electronic and thermal Energies -541.125149 Eh
Sum of electronic and thermal Enthalpies -541.124205 Eh
Sum of electronic and thermal Free Energies -541.175698 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.0326 0.6139 -0.0701 1.2033

Quadrupole moment

XX YY ZZ XY XZ YZ
-66.5374 -77.0655 -80.9867 -2.9609 -0.0544 0.0242

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