GENERAL INFO

Title: 000106739
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/86387
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: -506.896310303 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.8573 1.2896 -1.0525 1.8724

Quadrupole moment

XX YY ZZ XY XZ YZ
-78.4411 -72.6663 -78.6599 1.9191 0.9089 0.9899

JOB |

Energies

Energy Value Units
SCF Done: -506.896247950 Eh
Zero-point correction 0.308220 Eh
Thermal correction to Energy 0.322242 Eh
Thermal correction to Enthalpy 0.323186 Eh
Thermal correction to Gibbs Free Energy 0.269629 Eh
Sum of electronic and zero-point Energies -506.588028 Eh
Sum of electronic and thermal Energies -506.574006 Eh
Sum of electronic and thermal Enthalpies -506.573062 Eh
Sum of electronic and thermal Free Energies -506.626619 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.8711 1.1790 -1.1653 1.8726

Quadrupole moment

XX YY ZZ XY XZ YZ
-78.4721 -72.5014 -78.6675 1.9748 0.6568 0.3351

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