GENERAL INFO

Title: /clnanographene/freq/c24h12/Cl1_c24h12 Cl1_c24h12
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/490706
Program: Gaussian 16 ES64L-G16RevA.03
Author: Charapale, Omkar
Formula: C24H12Cl
Calculation type: Single point Minimum
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 C6V NOp 12

JOB |

Energies

Energy Value Units
SCF Done: -1380.66103404 Eh
Zero-point correction 0.287364 Eh
Thermal correction to Energy 0.303731 Eh
Thermal correction to Enthalpy 0.304675 Eh
Thermal correction to Gibbs Free Energy 0.242314 Eh
Sum of electronic and zero-point Energies -1380.373670 Eh
Sum of electronic and thermal Energies -1380.357303 Eh
Sum of electronic and thermal Enthalpies -1380.356359 Eh
Sum of electronic and thermal Free Energies -1380.418720 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0000 0.0000 -10.5448 10.5448

Quadrupole moment

XX YY ZZ XY XZ YZ
-146.0730 -146.0730 -202.7429 -0.0000 -0.0000 0.0000

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