GENERAL INFO

Title: /clnanographene/freq/c24h12/Cl2_c24h12 Cl2_c24h12
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/490707
Program: Gaussian 16 ES64L-G16RevA.03
Author: Charapale, Omkar
Formula: C24H12Cl
Calculation type: Single point Structure
Method(s): RHF - Grimme-D3(BJ)
Temperature 298.150 K
Pressure 1.00000 atm

ATOM INFO

Atomic coordinates [Å]

MOLECULAR INFO

Charge / Multiplicity: -1 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -1380.68145123 Eh
Zero-point correction 0.288451 Eh
Thermal correction to Energy 0.304459 Eh
Thermal correction to Enthalpy 0.305404 Eh
Thermal correction to Gibbs Free Energy 0.244295 Eh
Sum of electronic and zero-point Energies -1380.393001 Eh
Sum of electronic and thermal Energies -1380.376992 Eh
Sum of electronic and thermal Enthalpies -1380.376048 Eh
Sum of electronic and thermal Free Energies -1380.437156 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-21.9213 0.0003 0.0035 21.9213

Quadrupole moment

XX YY ZZ XY XZ YZ
-300.1449 -143.5840 -162.3599 0.0020 0.0252 0.0002

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