GENERAL INFO

Title: /Gold ATS2
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/915
Program: Gaussian 09 EM64L-G09RevD.01
Author: Besora, Maria
Formula: C 36 H 46 Au 1 N 2 O 2
Calculation type: Geometry optimization TS
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: -1793.93364135 Eh

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.0002 0.7824 -1.4639 2.5992

Quadrupole moment

XX YY ZZ XY XZ YZ
-188.4350 -222.0565 -229.9655 0.8084 10.8523 10.9343

JOB |

Energies

Energy Value Units
SCF Done: -1793.93364135 Eh
Zero-point correction 0.730382 Eh
Thermal correction to Energy 0.773644 Eh
Thermal correction to Enthalpy 0.774588 Eh
Thermal correction to Gibbs Free Energy 0.653332 Eh
Sum of electronic and zero-point Energies -1793.203259 Eh
Sum of electronic and thermal Energies -1793.159997 Eh
Sum of electronic and thermal Enthalpies -1793.159053 Eh
Sum of electronic and thermal Free Energies -1793.280310 Eh

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.9736 0.8213 -1.4424 2.5788

Quadrupole moment

XX YY ZZ XY XZ YZ
-188.3584 -222.2338 -229.9659 0.8349 10.7730 11.0160

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