GENERAL INFO

Title: 000268411
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/164439
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C20H18N6
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: -1099.86267308 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0000 0.0000 0.0000 0.0000

Quadrupole moment

XX YY ZZ XY XZ YZ
-334.9760 -131.4936 -155.1271 23.5661 10.5164 5.9027

JOB |

Energies

Energy Value Units
SCF Done: -1099.86262651 Eh
Zero-point correction 0.340802 Eh
Thermal correction to Energy 0.363818 Eh
Thermal correction to Enthalpy 0.364762 Eh
Thermal correction to Gibbs Free Energy 0.285037 Eh
Sum of electronic and zero-point Energies -1099.521824 Eh
Sum of electronic and thermal Energies -1099.498808 Eh
Sum of electronic and thermal Enthalpies -1099.497864 Eh
Sum of electronic and thermal Free Energies -1099.577589 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0000 0.0000 0.0000 0.0000

Quadrupole moment

XX YY ZZ XY XZ YZ
-335.2366 -129.9369 -156.4347 -24.7075 2.5288 -0.0620

Report data Creative Commons License
This HTML file Creative Commons License