GENERAL INFO

Title: I3s
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/26081
Program: Gaussian 09 EM64L-G09RevD.01
Author: Besora, Maria
Formula: C31H34BBr3N7O2AgS
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: -10019.9196220 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.3499 0.0978 0.6995 1.5236

Quadrupole moment

XX YY ZZ XY XZ YZ
-327.8593 -319.0477 -309.5072 -1.9276 -2.7905 -27.6289

JOB |

Energies

Energy Value Units
SCF Done: -10019.9196220 Eh
Zero-point correction 0.614835 Eh
Thermal correction to Energy 0.663071 Eh
Thermal correction to Enthalpy 0.664016 Eh
Thermal correction to Gibbs Free Energy 0.527114 Eh
Sum of electronic and zero-point Energies -10019.304787 Eh
Sum of electronic and thermal Energies -10019.256551 Eh
Sum of electronic and thermal Enthalpies -10019.255607 Eh
Sum of electronic and thermal Free Energies -10019.392508 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.3499 0.0978 0.6995 1.5235

Quadrupole moment

XX YY ZZ XY XZ YZ
-327.8596 -319.0477 -309.5073 -1.9275 -2.7905 -27.6289

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