GENERAL INFO

Title: 000041705
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/27239
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 11 H 25 N 1
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: -488.216288330 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.9486 1.0899 0.2677 1.4695

Quadrupole moment

XX YY ZZ XY XZ YZ
-78.5849 -80.0722 -80.4133 0.0097 -2.2834 -1.9694

JOB |

Energies

Energy Value Units
SCF Done: -488.216353974 Eh
Zero-point correction 0.341429 Eh
Thermal correction to Energy 0.357726 Eh
Thermal correction to Enthalpy 0.358671 Eh
Thermal correction to Gibbs Free Energy 0.299081 Eh
Sum of electronic and zero-point Energies -487.874925 Eh
Sum of electronic and thermal Energies -487.858628 Eh
Sum of electronic and thermal Enthalpies -487.857683 Eh
Sum of electronic and thermal Free Energies -487.917273 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.9630 -1.0977 -0.1651 1.4695

Quadrupole moment

XX YY ZZ XY XZ YZ
-78.6688 -80.3088 -80.0239 0.1916 2.3177 -1.9361

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