GENERAL INFO

Title: /Gold Adduct_B_gold
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/904
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: -1793.92650156 Eh

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.3084 5.3764 2.7393 7.4143

Quadrupole moment

XX YY ZZ XY XZ YZ
-218.7920 -175.4852 -226.3086 21.9569 10.1303 6.3068

JOB |

Energies

Energy Value Units
SCF Done: -1793.92650156 Eh
Zero-point correction 0.729693 Eh
Thermal correction to Energy 0.773584 Eh
Thermal correction to Enthalpy 0.774528 Eh
Thermal correction to Gibbs Free Energy 0.651403 Eh
Sum of electronic and zero-point Energies -1793.196809 Eh
Sum of electronic and thermal Energies -1793.152918 Eh
Sum of electronic and thermal Enthalpies -1793.151973 Eh
Sum of electronic and thermal Free Energies -1793.275098 Eh

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.4899 2.0023 -2.0439 7.0926

Quadrupole moment

XX YY ZZ XY XZ YZ
-182.7677 -200.1712 -242.0593 23.5723 -6.7555 -11.8096

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