GENERAL INFO

Title: 000008186
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/5474
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: -506.882776688 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.1840 2.8404 -0.0724 3.0781

Quadrupole moment

XX YY ZZ XY XZ YZ
-89.9381 -80.6197 -75.2448 17.1623 -0.4605 0.1740

JOB |

Energies

Energy Value Units
SCF Done: -506.882780283 Eh
Zero-point correction 0.305909 Eh
Thermal correction to Energy 0.321896 Eh
Thermal correction to Enthalpy 0.322840 Eh
Thermal correction to Gibbs Free Energy 0.260457 Eh
Sum of electronic and zero-point Energies -506.576872 Eh
Sum of electronic and thermal Energies -506.560884 Eh
Sum of electronic and thermal Enthalpies -506.559940 Eh
Sum of electronic and thermal Free Energies -506.622323 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.1686 -2.8476 -0.0024 3.0781

Quadrupole moment

XX YY ZZ XY XZ YZ
-90.0105 -80.8557 -75.2395 17.5408 0.0196 -0.0023

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