GENERAL INFO

Title: HI2bt
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/26133
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: -9867.39201128 Eh

Spin

S^2

S**2 before annihilation = 2.0155

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.3968 4.6941 -1.0027 6.5094

Quadrupole moment

XX YY ZZ XY XZ YZ
-283.1266 -296.3214 -318.3771 -10.9316 14.8665 14.0377

JOB |

Energies

Energy Value Units
SCF Done: -9867.39201128 Eh
Zero-point correction 0.585611 Eh
Thermal correction to Energy 0.633518 Eh
Thermal correction to Enthalpy 0.634462 Eh
Thermal correction to Gibbs Free Energy 0.497438 Eh
Sum of electronic and zero-point Energies -9866.806400 Eh
Sum of electronic and thermal Energies -9866.758493 Eh
Sum of electronic and thermal Enthalpies -9866.757549 Eh
Sum of electronic and thermal Free Energies -9866.894573 Eh

Spin

S^2

S**2 before annihilation = 2.0155

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.3968 4.6941 -1.0027 6.5094

Quadrupole moment

XX YY ZZ XY XZ YZ
-283.1267 -296.3215 -318.3772 -10.9316 14.8665 14.0377

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