GENERAL INFO

Title: I8s
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/26117
Program: Gaussian 09 EM64L-G09RevD.01
Author: Besora, Maria
Formula: C38H41BBr3N8O4AgS2
Calculation type: Geometry optimization Minimum
Method(s): RB3LYP - Grimme-D3
Temperature 298.150 K
Pressure 1.00000 atm

ATOM INFO

Atomic coordinates [Å] (optimized)

MOLECULAR INFO

Charge / Multiplicity: 0 1

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: -10894.2761835 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.1160 0.6187 1.1001 5.2694

Quadrupole moment

XX YY ZZ XY XZ YZ
-459.9249 -376.2350 -374.0486 -23.2242 49.4525 18.3779

JOB |

Energies

Energy Value Units
SCF Done: -10894.2761835 Eh
Zero-point correction 0.752313 Eh
Thermal correction to Energy 0.811165 Eh
Thermal correction to Enthalpy 0.812109 Eh
Thermal correction to Gibbs Free Energy 0.652921 Eh
Sum of electronic and zero-point Energies -10893.523870 Eh
Sum of electronic and thermal Energies -10893.465019 Eh
Sum of electronic and thermal Enthalpies -10893.464075 Eh
Sum of electronic and thermal Free Energies -10893.623263 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.1160 0.6187 1.1001 5.2694

Quadrupole moment

XX YY ZZ XY XZ YZ
-459.9248 -376.2351 -374.0490 -23.2241 49.4526 18.3779

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