GENERAL INFO

Title: /DCM_FES/G_AuIPrpropyne AuIPrpropyne_opt+freq_dcm
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/302097
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 Dichloromethane
Eps= 8.930000
Eps(inf)= 2.028346

JOB |

Energies

Energy Value Units
SCF Done: -1410.60971652 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-13.5468 5.5786 -6.1033 15.8709

Quadrupole moment

XX YY ZZ XY XZ YZ
-155.9756 -171.9857 -178.1631 -18.3073 24.8985 -13.5190

JOB |

Energies

Energy Value Units
SCF Done: -1410.60971652 Eh
Zero-point correction 0.628985 Eh
Thermal correction to Energy 0.665953 Eh
Thermal correction to Enthalpy 0.666897 Eh
Thermal correction to Gibbs Free Energy 0.559554 Eh
Sum of electronic and zero-point Energies -1409.980731 Eh
Sum of electronic and thermal Energies -1409.943764 Eh
Sum of electronic and thermal Enthalpies -1409.942820 Eh
Sum of electronic and thermal Free Energies -1410.050163 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-13.5468 5.5786 -6.1033 15.8709

Quadrupole moment

XX YY ZZ XY XZ YZ
-155.9756 -171.9857 -178.1631 -18.3073 24.8985 -13.5190

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