GENERAL INFO

Title: 000163417
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/100994
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 11 H 20 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: -505.706052570 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.1922 -0.5569 1.0737 1.6983

Quadrupole moment

XX YY ZZ XY XZ YZ
-75.9340 -75.2373 -75.7433 -3.3495 0.0846 2.1749

JOB |

Energies

Energy Value Units
SCF Done: -505.706118901 Eh
Zero-point correction 0.287132 Eh
Thermal correction to Energy 0.299619 Eh
Thermal correction to Enthalpy 0.300563 Eh
Thermal correction to Gibbs Free Energy 0.251195 Eh
Sum of electronic and zero-point Energies -505.418987 Eh
Sum of electronic and thermal Energies -505.406500 Eh
Sum of electronic and thermal Enthalpies -505.405556 Eh
Sum of electronic and thermal Free Energies -505.454924 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.1827 0.5369 -1.0940 1.6982

Quadrupole moment

XX YY ZZ XY XZ YZ
-75.8008 -75.1756 -75.9596 3.3405 -0.2038 2.1298

Report data Creative Commons License
This HTML file Creative Commons License