GENERAL INFO

Title: TS1
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/97236
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: -4878.52767785 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.3403 -0.5965 0.8954 2.5758

Quadrupole moment

XX YY ZZ XY XZ YZ
-275.0261 -328.0364 -289.2178 6.3282 0.4526 -13.2831

JOB |

Energies

Energy Value Units
SCF Done: -4878.52767785 Eh
Zero-point correction 0.601396 Eh
Thermal correction to Energy 0.649006 Eh
Thermal correction to Enthalpy 0.649950 Eh
Thermal correction to Gibbs Free Energy 0.515502 Eh
Sum of electronic and zero-point Energies -4877.926282 Eh
Sum of electronic and thermal Energies -4877.878672 Eh
Sum of electronic and thermal Enthalpies -4877.877728 Eh
Sum of electronic and thermal Free Energies -4878.012176 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.3403 -0.5965 0.8953 2.5758

Quadrupole moment

XX YY ZZ XY XZ YZ
-275.0261 -328.0364 -289.2178 6.3282 0.4526 -13.2831

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