GENERAL INFO

Title: /DCM_FES/1_AuClIPr AuClIPr_opt+freq_dcm
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/302106
Program: Gaussian 16 ES64L-G16RevC.01
Author: Nelson, David
Formula: C27H36ClAuN2
Calculation type: Geometry optimization Minimum
Method(s): RMN15
Temperature 298.150 K
Pressure 1.00000 atm

ATOM INFO

Atomic coordinates [Å] (optimized)

MOLECULAR INFO

Charge / Multiplicity: 0 1

Polarizable Continuum Model (PCM)
Model: PCM
Atomic radii SMD-Coulomb.
Solvent Dichloromethane
Eps= 8.930000
Eps(inf)= 2.028346

JOB |

Energies

Energy Value Units
SCF Done: -1754.34819631 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-7.6155 -1.1326 -10.6790 13.1651

Quadrupole moment

XX YY ZZ XY XZ YZ
-165.9220 -193.3317 -191.9473 -11.6323 25.4429 -18.1273

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Energies

Energy Value Units
SCF Done: -1754.34819631 Eh
Zero-point correction 0.572380 Eh
Thermal correction to Energy 0.606454 Eh
Thermal correction to Enthalpy 0.607398 Eh
Thermal correction to Gibbs Free Energy 0.504758 Eh
Sum of electronic and zero-point Energies -1753.775817 Eh
Sum of electronic and thermal Energies -1753.741742 Eh
Sum of electronic and thermal Enthalpies -1753.740798 Eh
Sum of electronic and thermal Free Energies -1753.843438 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-7.6155 -1.1326 -10.6790 13.1651

Quadrupole moment

XX YY ZZ XY XZ YZ
-165.9220 -193.3317 -191.9473 -11.6323 25.4429 -18.1273

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