GENERAL INFO

Title: 000005205
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/2881
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 19 H 19 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: -789.076345914 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.7867 -0.2516 -0.5374 0.9853

Quadrupole moment

XX YY ZZ XY XZ YZ
-105.4018 -110.2007 -119.4189 -2.3964 -5.5831 3.3039

JOB |

Energies

Energy Value Units
SCF Done: -789.076294053 Eh
Zero-point correction 0.325473 Eh
Thermal correction to Energy 0.341585 Eh
Thermal correction to Enthalpy 0.342529 Eh
Thermal correction to Gibbs Free Energy 0.282631 Eh
Sum of electronic and zero-point Energies -788.750821 Eh
Sum of electronic and thermal Energies -788.734709 Eh
Sum of electronic and thermal Enthalpies -788.733765 Eh
Sum of electronic and thermal Free Energies -788.793663 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.8162 -0.1703 -0.5265 0.9861

Quadrupole moment

XX YY ZZ XY XZ YZ
-105.0055 -110.6288 -119.5818 -1.8586 -5.6676 2.5807

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