GENERAL INFO

Title: HI2ct
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/26132
Program: Gaussian 09 EM64L-G09RevD.01
Author: Besora, Maria
Formula: C27H34BBr3N7O2AgS
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: -9867.43485636 Eh

Spin

S^2

S**2 before annihilation = 2.0292

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.8432 2.3488 0.7609 3.0810

Quadrupole moment

XX YY ZZ XY XZ YZ
-358.4444 -319.6425 -237.6798 41.0040 -73.7945 51.7401

JOB |

Energies

Energy Value Units
SCF Done: -9867.43485636 Eh
Zero-point correction 0.586029 Eh
Thermal correction to Energy 0.633688 Eh
Thermal correction to Enthalpy 0.634633 Eh
Thermal correction to Gibbs Free Energy 0.498116 Eh
Sum of electronic and zero-point Energies -9866.848827 Eh
Sum of electronic and thermal Energies -9866.801168 Eh
Sum of electronic and thermal Enthalpies -9866.800224 Eh
Sum of electronic and thermal Free Energies -9866.936740 Eh

Spin

S^2

S**2 before annihilation = 2.0292

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.8432 2.3488 0.7609 3.0810

Quadrupole moment

XX YY ZZ XY XZ YZ
-358.4444 -319.6424 -237.6799 41.0041 -73.7946 51.7400

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