GENERAL INFO

Title: TS1
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/54336
Program: Gaussian 16 AM64L-G16RevA.03
Author: Sharma, Akhilesh Kumar
Formula: C44H52F6IN2O12PRh2
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

Full point group
Full point group C1 NOp 1

Polarizable Continuum Model (PCM)
Model: PCM
Atomic radii UFF
Solvent Dichloromethane
Eps= 8.930000
Eps(inf)= 2.028346

JOB |

Energies

Energy Value Units
SCF Done: -3893.82812581 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-15.9329 11.8968 5.9032 20.7422

Quadrupole moment

XX YY ZZ XY XZ YZ
-523.1785 -371.3193 -406.8315 3.8249 48.8662 8.8992

JOB |

Energies

Energy Value Units
SCF Done: -3893.82812581 Eh
Zero-point correction 0.926337 Eh
Thermal correction to Energy 0.996953 Eh
Thermal correction to Enthalpy 0.997897 Eh
Thermal correction to Gibbs Free Energy 0.820263 Eh
Sum of electronic and zero-point Energies -3892.901789 Eh
Sum of electronic and thermal Energies -3892.831173 Eh
Sum of electronic and thermal Enthalpies -3892.830228 Eh
Sum of electronic and thermal Free Energies -3893.007862 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-15.9329 11.8968 5.9032 20.7422

Quadrupole moment

XX YY ZZ XY XZ YZ
-523.1785 -371.3192 -406.8314 3.8250 48.8662 8.8992

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