GENERAL INFO

Title: TS1R
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/97222
Program: Gaussian 09 EM64L-G09RevD.01
Author: Puggioli, Alessio
Formula: C103H85Br5F3N5O22Rh2S
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: -19693.9033975 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.4162 -9.1486 -5.1470 10.7716

Quadrupole moment

XX YY ZZ XY XZ YZ
-828.8456 -878.9714 -875.3510 -2.5967 -6.7385 -12.0035

JOB |

Energies

Energy Value Units
SCF Done: -19693.9033975 Eh
Zero-point correction 1.700700 Eh
Thermal correction to Energy 1.830019 Eh
Thermal correction to Enthalpy 1.830963 Eh
Thermal correction to Gibbs Free Energy 1.528118 Eh
Sum of electronic and zero-point Energies -19692.202698 Eh
Sum of electronic and thermal Energies -19692.073379 Eh
Sum of electronic and thermal Enthalpies -19692.072435 Eh
Sum of electronic and thermal Free Energies -19692.375279 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.4162 -9.1486 -5.1470 10.7716

Quadrupole moment

XX YY ZZ XY XZ YZ
-828.8457 -878.9714 -875.3512 -2.5967 -6.7385 -12.0035

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