GENERAL INFO

Title: 000175305
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/107163
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 11 H 20 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: -580.839664834 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.5118 -1.6697 -0.5097 1.8193

Quadrupole moment

XX YY ZZ XY XZ YZ
-62.6252 -85.2274 -81.9082 0.3841 -0.7331 -1.2501

JOB |

Energies

Energy Value Units
SCF Done: -580.839636183 Eh
Zero-point correction 0.287496 Eh
Thermal correction to Energy 0.304117 Eh
Thermal correction to Enthalpy 0.305061 Eh
Thermal correction to Gibbs Free Energy 0.240408 Eh
Sum of electronic and zero-point Energies -580.552140 Eh
Sum of electronic and thermal Energies -580.535520 Eh
Sum of electronic and thermal Enthalpies -580.534575 Eh
Sum of electronic and thermal Free Energies -580.599228 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.5300 -1.5599 -0.7710 1.8190

Quadrupole moment

XX YY ZZ XY XZ YZ
-62.5959 -84.7979 -82.3980 0.6756 -0.5890 -1.7333

Report data Creative Commons License
This HTML file Creative Commons License