GENERAL INFO

Title: 000221687
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/132649
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C13H26O2
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: -660.543474514 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.7672 -0.4300 -1.5286 2.3759

Quadrupole moment

XX YY ZZ XY XZ YZ
-86.0246 -95.3924 -96.1540 -0.1906 3.3154 1.7839

JOB |

Energies

Energy Value Units
SCF Done: -660.543434663 Eh
Zero-point correction 0.366825 Eh
Thermal correction to Energy 0.385491 Eh
Thermal correction to Enthalpy 0.386436 Eh
Thermal correction to Gibbs Free Energy 0.319313 Eh
Sum of electronic and zero-point Energies -660.176609 Eh
Sum of electronic and thermal Energies -660.157943 Eh
Sum of electronic and thermal Enthalpies -660.156999 Eh
Sum of electronic and thermal Free Energies -660.224122 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.7607 0.5726 1.4892 2.3761

Quadrupole moment

XX YY ZZ XY XZ YZ
-86.4572 -96.0353 -94.9295 3.4837 2.7139 -0.8635

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