GENERAL INFO

Title: 000163336
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/101009
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: -506.871434189 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.6729 0.5764 -0.5457 1.8517

Quadrupole moment

XX YY ZZ XY XZ YZ
-81.3689 -75.9015 -75.1069 -6.9492 -0.7628 2.2946

JOB |

Energies

Energy Value Units
SCF Done: -506.871345756 Eh
Zero-point correction 0.305080 Eh
Thermal correction to Energy 0.321491 Eh
Thermal correction to Enthalpy 0.322435 Eh
Thermal correction to Gibbs Free Energy 0.259596 Eh
Sum of electronic and zero-point Energies -506.566266 Eh
Sum of electronic and thermal Energies -506.549855 Eh
Sum of electronic and thermal Enthalpies -506.548911 Eh
Sum of electronic and thermal Free Energies -506.611750 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.6902 -0.6012 -0.4605 1.8521

Quadrupole moment

XX YY ZZ XY XZ YZ
-81.6947 -76.1038 -74.6713 -6.7815 1.5602 -2.0596

Report data Creative Commons License
This HTML file Creative Commons License