GENERAL INFO

Title: 000253503
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/155777
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C22H15N5
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: -1119.58083407 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.5627 -6.5925 -2.7343 7.5832

Quadrupole moment

XX YY ZZ XY XZ YZ
-122.5078 -163.6054 -155.3095 -3.6446 7.1684 -1.9174

JOB |

Energies

Energy Value Units
SCF Done: -1119.58074284 Eh
Zero-point correction 0.316543 Eh
Thermal correction to Energy 0.336770 Eh
Thermal correction to Enthalpy 0.337714 Eh
Thermal correction to Gibbs Free Energy 0.266008 Eh
Sum of electronic and zero-point Energies -1119.264200 Eh
Sum of electronic and thermal Energies -1119.243973 Eh
Sum of electronic and thermal Enthalpies -1119.243029 Eh
Sum of electronic and thermal Free Energies -1119.314735 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.0739 7.1903 1.2273 7.5834

Quadrupole moment

XX YY ZZ XY XZ YZ
-122.2645 -164.3779 -155.2316 4.1077 -5.8671 0.9466

Report data Creative Commons License
This HTML file Creative Commons License