GENERAL INFO

Title: /clnanographene/freq/c54h18/Cl2_c54h18 Cl2_c54h18
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/490710
Program: Gaussian 16 ES64L-G16RevA.03
Author: Charapale, Omkar
Formula: C54H18Cl
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: -2526.12133932 Eh
Zero-point correction 0.549845 Eh
Thermal correction to Energy 0.581065 Eh
Thermal correction to Enthalpy 0.582009 Eh
Thermal correction to Gibbs Free Energy 0.488473 Eh
Sum of electronic and zero-point Energies -2525.571495 Eh
Sum of electronic and thermal Energies -2525.540274 Eh
Sum of electronic and thermal Enthalpies -2525.539330 Eh
Sum of electronic and thermal Free Energies -2525.632867 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.2562 -0.0005 -10.0069 11.3034

Quadrupole moment

XX YY ZZ XY XZ YZ
-318.6021 -306.2914 -371.0846 0.0045 22.9236 0.0096

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