GENERAL INFO

Title: 000136588
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/69480
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 11 H 22
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: -431.729551039 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.1146 -0.0318 0.0950 0.1522

Quadrupole moment

XX YY ZZ XY XZ YZ
-71.2084 -71.6774 -72.1895 0.3918 0.6414 1.3647

JOB |

Energies

Energy Value Units
SCF Done: -431.729527004 Eh
Zero-point correction 0.301653 Eh
Thermal correction to Energy 0.316701 Eh
Thermal correction to Enthalpy 0.317645 Eh
Thermal correction to Gibbs Free Energy 0.257708 Eh
Sum of electronic and zero-point Energies -431.427874 Eh
Sum of electronic and thermal Energies -431.412826 Eh
Sum of electronic and thermal Enthalpies -431.411882 Eh
Sum of electronic and thermal Free Energies -431.471819 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.1146 0.0256 -0.0970 0.1523

Quadrupole moment

XX YY ZZ XY XZ YZ
-71.2062 -71.5017 -72.3676 -0.4367 -0.6139 1.3242

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