GENERAL INFO

Title: 000226913
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/143629
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: -582.061150179 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.7144 -0.6191 1.5387 1.8059

Quadrupole moment

XX YY ZZ XY XZ YZ
-75.3968 -81.2207 -86.8484 -1.3850 -3.4307 3.0441

JOB |

Energies

Energy Value Units
SCF Done: -582.061132201 Eh
Zero-point correction 0.310289 Eh
Thermal correction to Energy 0.327420 Eh
Thermal correction to Enthalpy 0.328364 Eh
Thermal correction to Gibbs Free Energy 0.264311 Eh
Sum of electronic and zero-point Energies -581.750843 Eh
Sum of electronic and thermal Energies -581.733712 Eh
Sum of electronic and thermal Enthalpies -581.732768 Eh
Sum of electronic and thermal Free Energies -581.796821 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.6236 0.6507 -1.5651 1.8061

Quadrupole moment

XX YY ZZ XY XZ YZ
-75.5621 -80.7981 -87.0963 2.0042 2.8749 3.1629

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