GENERAL INFO

Title: /clnanographene/freq/c54h18/Cl1_c54h18 Cl1_c54h18
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/490709
Program: Gaussian 16 ES64L-G16RevA.03
Author: Charapale, Omkar
Formula: C54H18Cl
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 C2V NOp 4

JOB |

Energies

Energy Value Units
SCF Done: -2526.12094077 Eh
Zero-point correction 0.550276 Eh
Thermal correction to Energy 0.579540 Eh
Thermal correction to Enthalpy 0.580484 Eh
Thermal correction to Gibbs Free Energy 0.495655 Eh
Sum of electronic and zero-point Energies -2525.570665 Eh
Sum of electronic and thermal Energies -2525.541401 Eh
Sum of electronic and thermal Enthalpies -2525.540456 Eh
Sum of electronic and thermal Free Energies -2525.625285 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0000 0.0000 -10.1584 10.1584

Quadrupole moment

XX YY ZZ XY XZ YZ
-306.3419 -306.3416 -372.6320 -0.0000 0.0000 -0.0000

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