GENERAL INFO

Title: A-Int4a
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/59875
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: -2588.13403826 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.3336 37.5726 28.5079 47.1824

Quadrupole moment

XX YY ZZ XY XZ YZ
-292.0489 32.3923 -138.5604 -5.7231 -8.8933 219.0139

JOB |

Energies

Energy Value Units
SCF Done: -2588.13403826 Eh
Zero-point correction 0.997948 Eh
Thermal correction to Energy 1.055102 Eh
Thermal correction to Enthalpy 1.056046 Eh
Thermal correction to Gibbs Free Energy 0.906298 Eh
Sum of electronic and zero-point Energies -2587.136090 Eh
Sum of electronic and thermal Energies -2587.078936 Eh
Sum of electronic and thermal Enthalpies -2587.077992 Eh
Sum of electronic and thermal Free Energies -2587.227740 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.3337 37.5726 28.5079 47.1824

Quadrupole moment

XX YY ZZ XY XZ YZ
-292.0485 32.3927 -138.5603 -5.7235 -8.8935 219.0143

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