GENERAL INFO

Title: /Gold ATS1_
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/918
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: -1793.92089820 Eh

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.1470 -1.1795 -1.6491 2.3294

Quadrupole moment

XX YY ZZ XY XZ YZ
-208.1239 -214.3125 -237.0533 -3.4549 -5.6382 -10.3490

JOB |

Energies

Energy Value Units
SCF Done: -1793.92089820 Eh
Zero-point correction 0.731007 Eh
Thermal correction to Energy 0.773700 Eh
Thermal correction to Enthalpy 0.774644 Eh
Thermal correction to Gibbs Free Energy 0.655905 Eh
Sum of electronic and zero-point Energies -1793.189891 Eh
Sum of electronic and thermal Energies -1793.147198 Eh
Sum of electronic and thermal Enthalpies -1793.146254 Eh
Sum of electronic and thermal Free Energies -1793.264993 Eh

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.1972 -2.2527 -1.3550 2.8886

Quadrupole moment

XX YY ZZ XY XZ YZ
-204.9541 -215.1387 -237.1997 -5.8983 -3.0642 -6.2144

Report data Creative Commons License
This HTML file Creative Commons License