GENERAL INFO

Title: L1CuCl
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/248869
Program: Gaussian 16 ES64L-G16RevA.03
Author: Liu, Lin
Formula: C5H8ClCuN2
Calculation type: Geometry optimization Minimum
Method(s): RB3LYP
Temperature 298.150 K
Pressure 1.00000 atm

ATOM INFO

Atomic coordinates [Å] (optimized)

MOLECULAR INFO

Charge / Multiplicity: 0 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -961.308976882 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
11.2989 0.0001 0.0004 11.2989

Quadrupole moment

XX YY ZZ XY XZ YZ
-80.9323 -53.1413 -69.7326 -0.0004 -0.0005 -0.0009

JOB |

Energies

Energy Value Units
SCF Done: -961.308976882 Eh
Zero-point correction 0.130571 Eh
Thermal correction to Energy 0.141286 Eh
Thermal correction to Enthalpy 0.142231 Eh
Thermal correction to Gibbs Free Energy 0.091968 Eh
Sum of electronic and zero-point Energies -961.178406 Eh
Sum of electronic and thermal Energies -961.167691 Eh
Sum of electronic and thermal Enthalpies -961.166746 Eh
Sum of electronic and thermal Free Energies -961.217009 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
11.2989 0.0001 0.0004 11.2989

Quadrupole moment

XX YY ZZ XY XZ YZ
-80.9323 -53.1413 -69.7325 -0.0004 -0.0005 -0.0009

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