GENERAL INFO

Title: /Gold IInt2
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/901
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: -1793.98786028 Eh

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.4953 -0.3084 1.0787 1.8693

Quadrupole moment

XX YY ZZ XY XZ YZ
-203.0145 -210.0012 -229.6147 -6.8670 1.8841 0.0972

JOB |

Energies

Energy Value Units
SCF Done: -1793.98786028 Eh
Zero-point correction 0.732330 Eh
Thermal correction to Energy 0.775995 Eh
Thermal correction to Enthalpy 0.776939 Eh
Thermal correction to Gibbs Free Energy 0.655037 Eh
Sum of electronic and zero-point Energies -1793.255530 Eh
Sum of electronic and thermal Energies -1793.211865 Eh
Sum of electronic and thermal Enthalpies -1793.210921 Eh
Sum of electronic and thermal Free Energies -1793.332823 Eh

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.6429 -0.3265 0.3630 1.7139

Quadrupole moment

XX YY ZZ XY XZ YZ
-212.7426 -213.6263 -226.3428 -7.9049 -5.4915 -1.0189

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