GENERAL INFO

Title: /HFIP_FES/G_AuIPrpropyne AuIPrpropyne_opt+freq_hfip
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/302065
Program: Gaussian 16 ES64L-G16RevC.01
Author: Nelson, David
Formula: C30H40AuN2
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: 1 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: -1410.58563131 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-13.6844 5.3759 -6.0704 15.9063

Quadrupole moment

XX YY ZZ XY XZ YZ
-156.2198 -173.6066 -178.6314 -17.9974 24.7200 -13.3001

JOB |

Energies

Energy Value Units
SCF Done: -1410.58563131 Eh
Zero-point correction 0.629507 Eh
Thermal correction to Energy 0.666191 Eh
Thermal correction to Enthalpy 0.667135 Eh
Thermal correction to Gibbs Free Energy 0.561335 Eh
Sum of electronic and zero-point Energies -1409.956124 Eh
Sum of electronic and thermal Energies -1409.919441 Eh
Sum of electronic and thermal Enthalpies -1409.918496 Eh
Sum of electronic and thermal Free Energies -1410.024296 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-13.6844 5.3759 -6.0704 15.9063

Quadrupole moment

XX YY ZZ XY XZ YZ
-156.2198 -173.6066 -178.6314 -17.9974 24.7200 -13.3001

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