GENERAL INFO

Title: /HFIP_FES/B_AuIPrpropyne+Cl AuIPrpropyne+Cl_opt+freq_hfip
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/302083
Program: Gaussian 16 ES64L-G16RevC.01
Author: Nelson, David
Formula: C30H40ClAuN2
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 Generic
Eps= 16.700000
Eps(inf)= 1.625625

JOB |

Energies

Energy Value Units
SCF Done: -1870.82404990 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.8609 -9.6038 -5.4914 12.5195

Quadrupole moment

XX YY ZZ XY XZ YZ
-190.9504 -263.2489 -201.4305 4.3106 21.9781 -12.0876

JOB |

Energies

Energy Value Units
SCF Done: -1870.82404990 Eh
Zero-point correction 0.629828 Eh
Thermal correction to Energy 0.668702 Eh
Thermal correction to Enthalpy 0.669646 Eh
Thermal correction to Gibbs Free Energy 0.558366 Eh
Sum of electronic and zero-point Energies -1870.194222 Eh
Sum of electronic and thermal Energies -1870.155348 Eh
Sum of electronic and thermal Enthalpies -1870.154404 Eh
Sum of electronic and thermal Free Energies -1870.265684 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.8609 -9.6038 -5.4914 12.5195

Quadrupole moment

XX YY ZZ XY XZ YZ
-190.9504 -263.2489 -201.4305 4.3106 21.9781 -12.0876

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