GENERAL INFO

Title: 000021596
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/14227
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: -582.055141669 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.8421 -1.6851 -0.1605 1.8906

Quadrupole moment

XX YY ZZ XY XZ YZ
-71.9686 -88.7831 -80.1485 -1.4651 -0.0243 -0.9809

JOB |

Energies

Energy Value Units
SCF Done: -582.055105942 Eh
Zero-point correction 0.310447 Eh
Thermal correction to Energy 0.326909 Eh
Thermal correction to Enthalpy 0.327853 Eh
Thermal correction to Gibbs Free Energy 0.264005 Eh
Sum of electronic and zero-point Energies -581.744659 Eh
Sum of electronic and thermal Energies -581.728197 Eh
Sum of electronic and thermal Enthalpies -581.727253 Eh
Sum of electronic and thermal Free Energies -581.791101 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.8469 -1.6903 0.0017 1.8906

Quadrupole moment

XX YY ZZ XY XZ YZ
-71.9602 -88.9324 -80.0410 1.5043 0.1395 0.1099

Report data Creative Commons License
This HTML file Creative Commons License