GENERAL INFO

Title: 000087091
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/57178
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 18 H 18 N 4
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: -914.451339862 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
8.4303 -0.6446 0.3562 8.4625

Quadrupole moment

XX YY ZZ XY XZ YZ
-98.6814 -124.9922 -121.3365 -6.1176 5.5304 -12.2160

JOB |

Energies

Energy Value Units
SCF Done: -914.451351070 Eh
Zero-point correction 0.319806 Eh
Thermal correction to Energy 0.339487 Eh
Thermal correction to Enthalpy 0.340431 Eh
Thermal correction to Gibbs Free Energy 0.268339 Eh
Sum of electronic and zero-point Energies -914.131545 Eh
Sum of electronic and thermal Energies -914.111864 Eh
Sum of electronic and thermal Enthalpies -914.110920 Eh
Sum of electronic and thermal Free Energies -914.183012 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
8.4255 -0.7933 0.1114 8.4634

Quadrupole moment

XX YY ZZ XY XZ YZ
-101.7917 -110.6619 -135.5432 -7.9831 -0.2538 -0.6725

Report data Creative Commons License
This HTML file Creative Commons License