GENERAL INFO

Title: 000101197
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/80940
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 11 H 18 N 2
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: -538.682257673 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.4087 0.1770 1.4168 2.0058

Quadrupole moment

XX YY ZZ XY XZ YZ
-71.1245 -76.3269 -81.4721 -2.5603 -2.1876 2.0427

JOB |

Energies

Energy Value Units
SCF Done: -538.682230293 Eh
Zero-point correction 0.268902 Eh
Thermal correction to Energy 0.282950 Eh
Thermal correction to Enthalpy 0.283895 Eh
Thermal correction to Gibbs Free Energy 0.227067 Eh
Sum of electronic and zero-point Energies -538.413328 Eh
Sum of electronic and thermal Energies -538.399280 Eh
Sum of electronic and thermal Enthalpies -538.398336 Eh
Sum of electronic and thermal Free Energies -538.455163 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.4888 -0.0726 -1.3423 2.0059

Quadrupole moment

XX YY ZZ XY XZ YZ
-71.1975 -76.6648 -81.6795 2.3241 1.4882 1.9059

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