GENERAL INFO

Title: 000258190
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/161254
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C24H16N4
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: -1141.59887048 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.2846 0.0002 0.0001 2.2846

Quadrupole moment

XX YY ZZ XY XZ YZ
-137.9832 -140.1567 -150.4532 -0.0001 -0.0006 2.2037

JOB |

Energies

Energy Value Units
SCF Done: -1141.59888091 Eh
Zero-point correction 0.333906 Eh
Thermal correction to Energy 0.355090 Eh
Thermal correction to Enthalpy 0.356035 Eh
Thermal correction to Gibbs Free Energy 0.282859 Eh
Sum of electronic and zero-point Energies -1141.264975 Eh
Sum of electronic and thermal Energies -1141.243790 Eh
Sum of electronic and thermal Enthalpies -1141.242846 Eh
Sum of electronic and thermal Free Energies -1141.316021 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.2844 0.0001 0.0000 2.2844

Quadrupole moment

XX YY ZZ XY XZ YZ
-138.0780 -140.3775 -150.2334 0.0001 0.0001 -2.6599

Report data Creative Commons License
This HTML file Creative Commons License