GENERAL INFO

Title: 000166346
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/103648
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 13 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: -582.949271439 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.6626 -3.7623 -0.0494 4.6094

Quadrupole moment

XX YY ZZ XY XZ YZ
-125.0437 -92.4527 -87.0483 -23.7012 1.5053 1.3442

JOB |

Energies

Energy Value Units
SCF Done: -582.949277884 Eh
Zero-point correction 0.315703 Eh
Thermal correction to Energy 0.333349 Eh
Thermal correction to Enthalpy 0.334294 Eh
Thermal correction to Gibbs Free Energy 0.266826 Eh
Sum of electronic and zero-point Energies -582.633575 Eh
Sum of electronic and thermal Energies -582.615929 Eh
Sum of electronic and thermal Enthalpies -582.614984 Eh
Sum of electronic and thermal Free Energies -582.682452 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.6483 -3.7724 -0.0447 4.6094

Quadrupole moment

XX YY ZZ XY XZ YZ
-125.3179 -92.6982 -87.0490 -24.1645 1.4565 1.2846

Report data Creative Commons License
This HTML file Creative Commons License