GENERAL INFO

Title: Cl-
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/278953
Program: Gaussian 16 ES64L-G16RevC.01
Author: Guo, Wentao
Formula: Cl
Calculation type: Single point Minimum
Method(s): RPBE1PBE
Temperature 298.150 K
Pressure 1.00000 atm

ATOM INFO

Atomic coordinates [Å]

MOLECULAR INFO

Charge / Multiplicity: -1 1

JOB |

Energies

Energy Value Units
SCF Done: -460.037593670 Eh
Zero-point correction 0.000000 Eh
Thermal correction to Energy 0.001416 Eh
Thermal correction to Enthalpy 0.002360 Eh
Thermal correction to Gibbs Free Energy -0.015023 Eh
Sum of electronic and zero-point Energies -460.037594 Eh
Sum of electronic and thermal Energies -460.036177 Eh
Sum of electronic and thermal Enthalpies -460.035233 Eh
Sum of electronic and thermal Free Energies -460.052616 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0000 0.0000 0.0000 0.0000

Quadrupole moment

XX YY ZZ XY XZ YZ
-14.6390 -14.6390 -14.6390 0.0000 0.0000 -0.0000

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