GENERAL INFO

Title: 000136545
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/69516
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 11 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: -504.521968957 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0576 1.2013 -1.1137 1.6392

Quadrupole moment

XX YY ZZ XY XZ YZ
-72.3492 -76.1039 -72.9505 1.5021 -3.6453 1.9449

JOB |

Energies

Energy Value Units
SCF Done: -504.521965138 Eh
Zero-point correction 0.269317 Eh
Thermal correction to Energy 0.279303 Eh
Thermal correction to Enthalpy 0.280248 Eh
Thermal correction to Gibbs Free Energy 0.235578 Eh
Sum of electronic and zero-point Energies -504.252648 Eh
Sum of electronic and thermal Energies -504.242662 Eh
Sum of electronic and thermal Enthalpies -504.241718 Eh
Sum of electronic and thermal Free Energies -504.286387 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0672 1.1918 1.1234 1.6392

Quadrupole moment

XX YY ZZ XY XZ YZ
-72.2824 -76.0781 -73.0784 -1.4205 -3.6197 -1.9963

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