GENERAL INFO

Title: TS2s
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/26092
Program: Gaussian 09 EM64L-G09RevD.01
Author: Besora, Maria
Formula: C31H34BBr3N7O2AgS
Calculation type: Geometry optimization TS
Method(s): RB3LYP - Grimme-D3
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 SMD-Coulomb.
Solvent Dichloromethane
Eps= 8.930000
Eps(inf)= 2.028346

JOB |

Energies

Energy Value Units
SCF Done: -10019.8929556 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.4737 -9.0268 2.9633 9.6144

Quadrupole moment

XX YY ZZ XY XZ YZ
-352.7929 -303.5524 -291.8089 44.9812 -30.4518 -43.9330

JOB |

Energies

Energy Value Units
SCF Done: -10019.8929556 Eh
Zero-point correction 0.613235 Eh
Thermal correction to Energy 0.661238 Eh
Thermal correction to Enthalpy 0.662183 Eh
Thermal correction to Gibbs Free Energy 0.525702 Eh
Sum of electronic and zero-point Energies -10019.279720 Eh
Sum of electronic and thermal Energies -10019.231717 Eh
Sum of electronic and thermal Enthalpies -10019.230773 Eh
Sum of electronic and thermal Free Energies -10019.367254 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.4737 -9.0268 2.9633 9.6144

Quadrupole moment

XX YY ZZ XY XZ YZ
-352.7930 -303.5525 -291.8090 44.9812 -30.4518 -43.9330

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