GENERAL INFO

Title: HI2as
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/26121
Program: Gaussian 09 EM64L-G09RevD.01
Author: Besora, Maria
Formula: C27H34BBr3N7O2AgS
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: -9867.47360111 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.8186 -4.0378 -2.4681 6.0809

Quadrupole moment

XX YY ZZ XY XZ YZ
-289.7429 -317.3014 -284.5576 19.0473 3.5409 -18.8373

JOB |

Energies

Energy Value Units
SCF Done: -9867.47360111 Eh
Zero-point correction 0.588860 Eh
Thermal correction to Energy 0.636311 Eh
Thermal correction to Enthalpy 0.637255 Eh
Thermal correction to Gibbs Free Energy 0.501042 Eh
Sum of electronic and zero-point Energies -9866.884741 Eh
Sum of electronic and thermal Energies -9866.837291 Eh
Sum of electronic and thermal Enthalpies -9866.836346 Eh
Sum of electronic and thermal Free Energies -9866.972559 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.8186 -4.0379 -2.4681 6.0809

Quadrupole moment

XX YY ZZ XY XZ YZ
-289.7430 -317.3016 -284.5578 19.0473 3.5409 -18.8373

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