GENERAL INFO

Title: I5s
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/26079
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: -10019.9193711 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.4163 0.8766 -4.9778 7.4083

Quadrupole moment

XX YY ZZ XY XZ YZ
-285.2777 -318.1533 -330.4469 -9.4543 12.5850 18.4155

JOB |

Energies

Energy Value Units
SCF Done: -10019.9193711 Eh
Zero-point correction 0.613680 Eh
Thermal correction to Energy 0.662499 Eh
Thermal correction to Enthalpy 0.663443 Eh
Thermal correction to Gibbs Free Energy 0.525145 Eh
Sum of electronic and zero-point Energies -10019.305692 Eh
Sum of electronic and thermal Energies -10019.256872 Eh
Sum of electronic and thermal Enthalpies -10019.255928 Eh
Sum of electronic and thermal Free Energies -10019.394226 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.4163 0.8766 -4.9778 7.4083

Quadrupole moment

XX YY ZZ XY XZ YZ
-285.2776 -318.1532 -330.4469 -9.4543 12.5850 18.4154

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