GENERAL INFO

Title: /Gold Adduct_A_gold
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/912
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: -1793.93004539 Eh

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.3083 1.1409 -0.3814 5.4429

Quadrupole moment

XX YY ZZ XY XZ YZ
-200.8815 -217.8209 -231.9402 12.6882 0.6008 -8.4946

JOB |

Energies

Energy Value Units
SCF Done: -1793.93004539 Eh
Zero-point correction 0.730337 Eh
Thermal correction to Energy 0.773798 Eh
Thermal correction to Enthalpy 0.774742 Eh
Thermal correction to Gibbs Free Energy 0.654659 Eh
Sum of electronic and zero-point Energies -1793.199709 Eh
Sum of electronic and thermal Energies -1793.156248 Eh
Sum of electronic and thermal Enthalpies -1793.155304 Eh
Sum of electronic and thermal Free Energies -1793.275387 Eh

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.3149 1.1543 -0.3862 5.4525

Quadrupole moment

XX YY ZZ XY XZ YZ
-200.8920 -217.8064 -231.8534 12.6343 0.5374 -8.5634

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