GENERAL INFO

Title: /Gold TS_rotationBC
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/916
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

Frozen section

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: -1793.91346922 Eh

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.6677 3.4648 -0.9847 6.7154

Quadrupole moment

XX YY ZZ XY XZ YZ
-187.7408 -192.6332 -236.5814 28.2772 -5.2063 -7.7695

JOB |

Energies

Energy Value Units
SCF Done: -1793.91346922 Eh
Zero-point correction 0.729586 Eh
Thermal correction to Energy 0.772628 Eh
Thermal correction to Enthalpy 0.773572 Eh
Thermal correction to Gibbs Free Energy 0.653608 Eh
Sum of electronic and zero-point Energies -1793.183883 Eh
Sum of electronic and thermal Energies -1793.140842 Eh
Sum of electronic and thermal Enthalpies -1793.139897 Eh
Sum of electronic and thermal Free Energies -1793.259861 Eh

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.2672 0.9681 -1.0794 6.4327

Quadrupole moment

XX YY ZZ XY XZ YZ
-169.2630 -213.9712 -234.8505 16.1777 -11.1768 -5.0777

Report data Creative Commons License
This HTML file Creative Commons License