GENERAL INFO

Title: 000239076
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/144982
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C11H24O
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: -508.091009470 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0315 -0.5280 -1.5831 1.6691

Quadrupole moment

XX YY ZZ XY XZ YZ
-79.4862 -74.5512 -83.0558 -0.3802 0.2738 -0.2253

JOB |

Energies

Energy Value Units
SCF Done: -508.091050202 Eh
Zero-point correction 0.328658 Eh
Thermal correction to Energy 0.345054 Eh
Thermal correction to Enthalpy 0.345998 Eh
Thermal correction to Gibbs Free Energy 0.284934 Eh
Sum of electronic and zero-point Energies -507.762392 Eh
Sum of electronic and thermal Energies -507.745996 Eh
Sum of electronic and thermal Enthalpies -507.745052 Eh
Sum of electronic and thermal Free Energies -507.806117 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0367 -0.5868 -1.5622 1.6692

Quadrupole moment

XX YY ZZ XY XZ YZ
-79.4617 -74.5861 -83.0751 -0.4906 0.2918 -0.5239

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