GENERAL INFO

Title: TS2
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/97234
Program: Gaussian 09 EM64L-G09RevD.01
Author: Puggioli, Alessio
Formula: C35H32BrNO9Rh2
Calculation type: Geometry optimization TS
Method(s): RB3LYP - Grimme-D3(BJ)
Temperature 298.150 K
Pressure 1.00000 atm

ATOM INFO

Atomic coordinates [Å] (optimized)

MOLECULAR INFO

Charge / Multiplicity: 0 1

Polarizable Continuum Model (PCM)
Model: PCM (using non-symmetric T matrix)
Atomic radii UFF
Solvent ChloroBenzene
Eps= 5.696800
Eps(inf)= 2.322881

JOB |

Energies

Energy Value Units
SCF Done: -4878.53306831 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.9187 -1.6808 1.7090 2.5670

Quadrupole moment

XX YY ZZ XY XZ YZ
-287.2823 -300.8237 -293.3914 7.7547 4.8180 -9.5811

JOB |

Energies

Energy Value Units
SCF Done: -4878.53306831 Eh
Zero-point correction 0.602346 Eh
Thermal correction to Energy 0.649655 Eh
Thermal correction to Enthalpy 0.650600 Eh
Thermal correction to Gibbs Free Energy 0.516732 Eh
Sum of electronic and zero-point Energies -4877.930722 Eh
Sum of electronic and thermal Energies -4877.883413 Eh
Sum of electronic and thermal Enthalpies -4877.882469 Eh
Sum of electronic and thermal Free Energies -4878.016336 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.9186 -1.6808 1.7090 2.5670

Quadrupole moment

XX YY ZZ XY XZ YZ
-287.2823 -300.8238 -293.3914 7.7547 4.8180 -9.5812

Report data Creative Commons License
This HTML file Creative Commons License