GENERAL INFO

Title: 000175159
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/107186
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: -582.045259367 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.6647 2.2427 -0.2442 2.3519

Quadrupole moment

XX YY ZZ XY XZ YZ
-84.1819 -85.0846 -81.8221 6.1549 -2.2977 4.3146

JOB |

Energies

Energy Value Units
SCF Done: -582.045207434 Eh
Zero-point correction 0.309731 Eh
Thermal correction to Energy 0.326601 Eh
Thermal correction to Enthalpy 0.327545 Eh
Thermal correction to Gibbs Free Energy 0.263867 Eh
Sum of electronic and zero-point Energies -581.735476 Eh
Sum of electronic and thermal Energies -581.718607 Eh
Sum of electronic and thermal Enthalpies -581.717663 Eh
Sum of electronic and thermal Free Energies -581.781341 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.6444 -2.2175 -0.4482 2.3524

Quadrupole moment

XX YY ZZ XY XZ YZ
-84.1584 -84.4463 -82.6459 6.0717 2.8471 -4.6051

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