GENERAL INFO

Title: I1t
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/26088
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: -10019.8168520 Eh

Spin

S^2

S**2 before annihilation = 2.0119

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.4819 -2.9789 -4.8592 7.9080

Quadrupole moment

XX YY ZZ XY XZ YZ
-350.8484 -332.1933 -308.2911 21.3418 11.2285 -10.5185

JOB |

Energies

Energy Value Units
SCF Done: -10019.8168520 Eh
Zero-point correction 0.609660 Eh
Thermal correction to Energy 0.659845 Eh
Thermal correction to Enthalpy 0.660789 Eh
Thermal correction to Gibbs Free Energy 0.518827 Eh
Sum of electronic and zero-point Energies -10019.207192 Eh
Sum of electronic and thermal Energies -10019.157007 Eh
Sum of electronic and thermal Enthalpies -10019.156063 Eh
Sum of electronic and thermal Free Energies -10019.298025 Eh

Spin

S^2

S**2 before annihilation = 2.0119

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.4819 -2.9789 -4.8592 7.9080

Quadrupole moment

XX YY ZZ XY XZ YZ
-350.8484 -332.1933 -308.2911 21.3418 11.2285 -10.5185

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