GENERAL INFO

Title: 000085788
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/54027
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 11 H 22 O 2
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: -582.060056335 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.3539 -0.4610 -1.5125 2.0816

Quadrupole moment

XX YY ZZ XY XZ YZ
-91.6007 -76.6682 -84.5948 -0.3785 -9.0351 -3.4201

JOB |

Energies

Energy Value Units
SCF Done: -582.060049282 Eh
Zero-point correction 0.309473 Eh
Thermal correction to Energy 0.326989 Eh
Thermal correction to Enthalpy 0.327933 Eh
Thermal correction to Gibbs Free Energy 0.260715 Eh
Sum of electronic and zero-point Energies -581.750576 Eh
Sum of electronic and thermal Energies -581.733060 Eh
Sum of electronic and thermal Enthalpies -581.732116 Eh
Sum of electronic and thermal Free Energies -581.799334 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.3286 -0.4612 -1.5348 2.0817

Quadrupole moment

XX YY ZZ XY XZ YZ
-91.6261 -76.5613 -85.0839 -0.5884 -9.2179 -3.5325

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