GENERAL INFO

Title: /clnanographene/freq/c6h6 c6h6
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/490705
Program: Gaussian 16 ES64L-G16RevA.03
Author: Charapale, Omkar
Formula: C6H6Cl
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 C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -691.994545409 Eh
Zero-point correction 0.103429 Eh
Thermal correction to Energy 0.110143 Eh
Thermal correction to Enthalpy 0.111088 Eh
Thermal correction to Gibbs Free Energy 0.069259 Eh
Sum of electronic and zero-point Energies -691.891116 Eh
Sum of electronic and thermal Energies -691.884402 Eh
Sum of electronic and thermal Enthalpies -691.883458 Eh
Sum of electronic and thermal Free Energies -691.925286 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
13.7971 -0.0000 -0.0002 13.7971

Quadrupole moment

XX YY ZZ XY XZ YZ
-108.8896 -50.1514 -57.2735 0.0001 0.0040 0.0000

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