GENERAL INFO

Title: /Gold Adduct_C_gold
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/914
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): b97d - 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: -1793.92618445 Eh

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.4070 -2.1292 0.2124 6.7548

Quadrupole moment

XX YY ZZ XY XZ YZ
-174.6805 -210.3829 -232.9123 21.1555 6.2089 6.4393

JOB |

Energies

Energy Value Units
SCF Done: -1793.92618445 Eh
Zero-point correction 0.729942 Eh
Thermal correction to Energy 0.773532 Eh
Thermal correction to Enthalpy 0.774476 Eh
Thermal correction to Gibbs Free Energy 0.649545 Eh
Sum of electronic and zero-point Energies -1793.196242 Eh
Sum of electronic and thermal Energies -1793.152653 Eh
Sum of electronic and thermal Enthalpies -1793.151708 Eh
Sum of electronic and thermal Free Energies -1793.276640 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.1605 -2.6344 0.3903 6.7115

Quadrupole moment

XX YY ZZ XY XZ YZ
-178.5758 -206.9433 -232.9718 23.4529 5.3655 6.5028

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