GENERAL INFO

Title: 000045586
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/31702
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 14 H 20 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: -654.095638757 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.6816 -2.7747 0.7594 2.9563

Quadrupole moment

XX YY ZZ XY XZ YZ
-86.9179 -85.4856 -103.0115 4.6629 -2.9218 0.9191

JOB |

Energies

Energy Value Units
SCF Done: -654.095641211 Eh
Zero-point correction 0.310762 Eh
Thermal correction to Energy 0.327013 Eh
Thermal correction to Enthalpy 0.327957 Eh
Thermal correction to Gibbs Free Energy 0.265414 Eh
Sum of electronic and zero-point Energies -653.784879 Eh
Sum of electronic and thermal Energies -653.768629 Eh
Sum of electronic and thermal Enthalpies -653.767684 Eh
Sum of electronic and thermal Free Energies -653.830227 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.7767 -2.6746 -0.9915 2.9563

Quadrupole moment

XX YY ZZ XY XZ YZ
-86.1681 -85.8910 -103.0676 -5.1696 -3.5832 0.4029

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