GENERAL INFO

Title: 000145270
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/79461
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 11 H 22 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: -506.897799497 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.3105 1.0766 0.8331 1.8895

Quadrupole moment

XX YY ZZ XY XZ YZ
-74.5338 -79.4883 -76.5586 2.1566 -0.6828 -1.7718

JOB |

Energies

Energy Value Units
SCF Done: -506.897798334 Eh
Zero-point correction 0.309921 Eh
Thermal correction to Energy 0.323999 Eh
Thermal correction to Enthalpy 0.324944 Eh
Thermal correction to Gibbs Free Energy 0.268826 Eh
Sum of electronic and zero-point Energies -506.587877 Eh
Sum of electronic and thermal Energies -506.573799 Eh
Sum of electronic and thermal Enthalpies -506.572855 Eh
Sum of electronic and thermal Free Energies -506.628973 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.3117 -1.0366 0.8804 1.8895

Quadrupole moment

XX YY ZZ XY XZ YZ
-74.6929 -79.3111 -76.7707 2.2533 0.4928 1.9086

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