GENERAL INFO

Title: /clnanographene/freq/c54h18/Cl3_c54h18 Cl3_c54h18
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/490711
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: -2526.14080412 Eh
Zero-point correction 0.549170 Eh
Thermal correction to Energy 0.580598 Eh
Thermal correction to Enthalpy 0.581542 Eh
Thermal correction to Gibbs Free Energy 0.490139 Eh
Sum of electronic and zero-point Energies -2525.591634 Eh
Sum of electronic and thermal Energies -2525.560206 Eh
Sum of electronic and thermal Enthalpies -2525.559262 Eh
Sum of electronic and thermal Free Energies -2525.650665 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-28.6231 0.1607 0.0027 28.6235

Quadrupole moment

XX YY ZZ XY XZ YZ
-575.5958 -297.1426 -332.3670 0.6078 0.0245 -0.0003

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