GENERAL INFO

Title: 000147813
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/80669
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 22 H 25 N 6
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: 1 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -1180.05541692 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
9.5286 -4.4212 0.0809 10.5047

Quadrupole moment

XX YY ZZ XY XZ YZ
126.0345 -121.7760 -171.3845 11.2293 1.0788 0.0544

JOB |

Energies

Energy Value Units
SCF Done: -1180.05540460 Eh
Zero-point correction 0.435680 Eh
Thermal correction to Energy 0.461268 Eh
Thermal correction to Enthalpy 0.462213 Eh
Thermal correction to Gibbs Free Energy 0.376655 Eh
Sum of electronic and zero-point Energies -1179.619724 Eh
Sum of electronic and thermal Energies -1179.594136 Eh
Sum of electronic and thermal Enthalpies -1179.593192 Eh
Sum of electronic and thermal Free Energies -1179.678750 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
10.5737 4.0814 0.0564 11.3342

Quadrupole moment

XX YY ZZ XY XZ YZ
130.3980 -122.3812 -171.3721 -11.0896 0.1121 0.8948

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