GENERAL INFO

Title: 000143127
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/75851
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: -431.758125640 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0471 -0.0083 0.0455 0.0660

Quadrupole moment

XX YY ZZ XY XZ YZ
-73.3467 -72.5071 -71.8053 0.2775 -0.0883 0.2746

JOB |

Energies

Energy Value Units
SCF Done: -431.757988418 Eh
Zero-point correction 0.305685 Eh
Thermal correction to Energy 0.318581 Eh
Thermal correction to Enthalpy 0.319525 Eh
Thermal correction to Gibbs Free Energy 0.266115 Eh
Sum of electronic and zero-point Energies -431.452304 Eh
Sum of electronic and thermal Energies -431.439407 Eh
Sum of electronic and thermal Enthalpies -431.438463 Eh
Sum of electronic and thermal Free Energies -431.491874 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0469 -0.0133 -0.0442 0.0658

Quadrupole moment

XX YY ZZ XY XZ YZ
-73.3437 -72.5595 -71.7524 -0.2841 -0.0502 -0.1891

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