GENERAL INFO

Title: /Gold AInt1
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/913
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: -1793.94720939 Eh

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.2669 2.0365 0.3492 2.4237

Quadrupole moment

XX YY ZZ XY XZ YZ
-207.5985 -237.0670 -216.2484 9.1388 -0.4995 3.1973

JOB |

Energies

Energy Value Units
SCF Done: -1793.94720939 Eh
Zero-point correction 0.732306 Eh
Thermal correction to Energy 0.775469 Eh
Thermal correction to Enthalpy 0.776414 Eh
Thermal correction to Gibbs Free Energy 0.656409 Eh
Sum of electronic and zero-point Energies -1793.214903 Eh
Sum of electronic and thermal Energies -1793.171740 Eh
Sum of electronic and thermal Enthalpies -1793.170796 Eh
Sum of electronic and thermal Free Energies -1793.290800 Eh

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.2581 2.0101 0.1777 2.3780

Quadrupole moment

XX YY ZZ XY XZ YZ
-206.7927 -235.8277 -217.6560 8.3939 -1.3058 4.5500

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