GENERAL INFO

Title: /DCM_FES/A_AuClIPr+propyne AuClIPr+propyne_opt+freq_dcm
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/302104
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 Dichloromethane
Eps= 8.930000
Eps(inf)= 2.028346

JOB |

Energies

Energy Value Units
SCF Done: -1870.86631188 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.7628 -5.5664 -11.6184 13.1759

Quadrupole moment

XX YY ZZ XY XZ YZ
-212.6416 -225.9880 -243.8348 -2.4826 -4.8068 -13.0231

JOB |

Energies

Energy Value Units
SCF Done: -1870.86631188 Eh
Zero-point correction 0.628876 Eh
Thermal correction to Energy 0.668725 Eh
Thermal correction to Enthalpy 0.669669 Eh
Thermal correction to Gibbs Free Energy 0.552123 Eh
Sum of electronic and zero-point Energies -1870.237436 Eh
Sum of electronic and thermal Energies -1870.197587 Eh
Sum of electronic and thermal Enthalpies -1870.196643 Eh
Sum of electronic and thermal Free Energies -1870.314189 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.7628 -5.5664 -11.6184 13.1759

Quadrupole moment

XX YY ZZ XY XZ YZ
-212.6416 -225.9880 -243.8348 -2.4826 -4.8068 -13.0231

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