GENERAL INFO

Title: I2t_b
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/26083
Program: Gaussian 09 EM64L-G09RevD.01
Author: Besora, Maria
Formula: C31H34BBr3N7O2AgS
Calculation type: Geometry optimization Minimum
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: -10019.8316304 Eh

Spin

S^2

S**2 before annihilation = 2.0169

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.1261 -1.0441 -3.5697 6.3332

Quadrupole moment

XX YY ZZ XY XZ YZ
-239.3978 -326.0378 -348.4778 2.9294 15.8994 -9.5126

JOB |

Energies

Energy Value Units
SCF Done: -10019.8316304 Eh
Zero-point correction 0.611924 Eh
Thermal correction to Energy 0.661272 Eh
Thermal correction to Enthalpy 0.662216 Eh
Thermal correction to Gibbs Free Energy 0.520797 Eh
Sum of electronic and zero-point Energies -10019.219707 Eh
Sum of electronic and thermal Energies -10019.170359 Eh
Sum of electronic and thermal Enthalpies -10019.169414 Eh
Sum of electronic and thermal Free Energies -10019.310833 Eh

Spin

S^2

S**2 before annihilation = 2.0169

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.1261 -1.0441 -3.5696 6.3332

Quadrupole moment

XX YY ZZ XY XZ YZ
-239.3978 -326.0379 -348.4778 2.9293 15.8994 -9.5127

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