GENERAL INFO

Title: /Gold AInt2
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/900
Program: Gaussian 09 EM64L-G09RevD.01
Author: Besora, Maria
Formula: C 36 H 46 Au 1 N 2 O 2
Calculation type: Geometry optimization Minimum
Method(s): RB97D - Grimme-D2
Temperature 298.150 K
Pressure 1.00000 atm

ATOM INFO

Atomic coordinates [Å] (optimized)

MOLECULAR INFO

Charge / Multiplicity: 1 1

Full point group
Full point group C1 NOp 1

Polarizable Continuum Model (PCM)
Model: PCM (using non-symmetric T matrix)
Atomic radii SMD-Coulomb.
Solvent Benzene
Eps= 2.270600
Eps(inf)= 2.253301

JOB |

Energies

Energy Value Units
SCF Done: -1793.95275464 Eh

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.3634 -0.6940 3.2015 3.2959

Quadrupole moment

XX YY ZZ XY XZ YZ
-198.4766 -223.9021 -239.4407 -1.1194 3.4371 6.2952

JOB |

Energies

Energy Value Units
SCF Done: -1793.95275464 Eh
Zero-point correction 0.731430 Eh
Thermal correction to Energy 0.774851 Eh
Thermal correction to Enthalpy 0.775795 Eh
Thermal correction to Gibbs Free Energy 0.655110 Eh
Sum of electronic and zero-point Energies -1793.221324 Eh
Sum of electronic and thermal Energies -1793.177904 Eh
Sum of electronic and thermal Enthalpies -1793.176959 Eh
Sum of electronic and thermal Free Energies -1793.297645 Eh

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.7932 -2.5392 0.7169 2.7551

Quadrupole moment

XX YY ZZ XY XZ YZ
-202.3426 -229.8502 -220.1400 1.1340 -1.8789 2.2551

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