GENERAL INFO

Title: 000219362
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/128944
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C11H22O2
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: -582.057944026 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.7667 1.0027 -1.4736 1.9403

Quadrupole moment

XX YY ZZ XY XZ YZ
-76.0455 -81.8960 -84.2360 3.5750 -0.7705 3.3457

JOB |

Energies

Energy Value Units
SCF Done: -582.057878722 Eh
Zero-point correction 0.309822 Eh
Thermal correction to Energy 0.326759 Eh
Thermal correction to Enthalpy 0.327703 Eh
Thermal correction to Gibbs Free Energy 0.262776 Eh
Sum of electronic and zero-point Energies -581.748057 Eh
Sum of electronic and thermal Energies -581.731120 Eh
Sum of electronic and thermal Enthalpies -581.730176 Eh
Sum of electronic and thermal Free Energies -581.795103 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.6419 0.7266 -1.6801 1.9397

Quadrupole moment

XX YY ZZ XY XZ YZ
-75.8195 -80.4512 -86.5433 1.5645 2.8939 2.6721

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