GENERAL INFO

Title: I1t_a
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/26090
Program: Gaussian 09 EM64L-G09RevD.01
Author: Besora, Maria
Formula: C31H34BBr3N7O2AgS
Calculation type: Geometry optimization TS
Method(s): UB3LYP - Grimme-D3
Temperature 298.150 K
Pressure 1.00000 atm

ATOM INFO

Atomic coordinates [Å] (optimized)

MOLECULAR INFO

Charge / Multiplicity: 0 3

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: -10019.8107260 Eh

Spin

S^2

S**2 before annihilation = 2.0114

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.0627 -0.1947 -3.8064 5.5706

Quadrupole moment

XX YY ZZ XY XZ YZ
-240.2760 -324.0096 -349.0398 0.5636 7.9288 0.8290

JOB |

Energies

Energy Value Units
SCF Done: -10019.8107260 Eh
Zero-point correction 0.609180 Eh
Thermal correction to Energy 0.658815 Eh
Thermal correction to Enthalpy 0.659759 Eh
Thermal correction to Gibbs Free Energy 0.518357 Eh
Sum of electronic and zero-point Energies -10019.201546 Eh
Sum of electronic and thermal Energies -10019.151911 Eh
Sum of electronic and thermal Enthalpies -10019.150967 Eh
Sum of electronic and thermal Free Energies -10019.292369 Eh

Spin

S^2

S**2 before annihilation = 2.0114

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.0627 -0.1947 -3.8064 5.5706

Quadrupole moment

XX YY ZZ XY XZ YZ
-240.2760 -324.0096 -349.0397 0.5637 7.9288 0.8289

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