GENERAL INFO

Title: A-Int4c
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/59874
Program: Gaussian 09 EM64L-G09RevD.01
Author: Escofet, Imma
Formula: C49H64AuNO2P
Calculation type: Geometry optimization Minimum
Method(s): RBP86 - Grimme-D3
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 (using non-symmetric T matrix)
Atomic radii UFF
Solvent Dichloromethane
Eps= 8.930000
Eps(inf)= 2.028346

JOB |

Energies

Energy Value Units
SCF Done: -2588.13059341 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.2278 36.0478 27.8697 45.7606

Quadrupole moment

XX YY ZZ XY XZ YZ
-270.3188 -13.3962 -147.5272 38.1093 14.3760 206.2149

JOB |

Energies

Energy Value Units
SCF Done: -2588.13059341 Eh
Zero-point correction 0.998267 Eh
Thermal correction to Energy 1.055168 Eh
Thermal correction to Enthalpy 1.056112 Eh
Thermal correction to Gibbs Free Energy 0.907368 Eh
Sum of electronic and zero-point Energies -2587.132327 Eh
Sum of electronic and thermal Energies -2587.075425 Eh
Sum of electronic and thermal Enthalpies -2587.074481 Eh
Sum of electronic and thermal Free Energies -2587.223226 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.2277 36.0478 27.8697 45.7607

Quadrupole moment

XX YY ZZ XY XZ YZ
-270.3185 -13.3952 -147.5271 38.1088 14.3756 206.2149

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