GENERAL INFO

Title: /clnanographene/freq/c54h18/Cl3_c54h18.plan Cl3_c54h18.plan
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/490712
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: -2526.13411313 Eh
Zero-point correction 0.549371 Eh
Thermal correction to Energy 0.580786 Eh
Thermal correction to Enthalpy 0.581730 Eh
Thermal correction to Gibbs Free Energy 0.489968 Eh
Sum of electronic and zero-point Energies -2525.584743 Eh
Sum of electronic and thermal Energies -2525.553327 Eh
Sum of electronic and thermal Enthalpies -2525.552383 Eh
Sum of electronic and thermal Free Energies -2525.644145 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0000 -0.0000 -32.2466 32.2466

Quadrupole moment

XX YY ZZ XY XZ YZ
-332.3751 -292.7053 -621.4968 -0.0000 -0.0000 0.0000

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