GENERAL INFO

Title: R1s
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/26101
Program: Gaussian 09 EM64L-G09RevD.01
Author: Besora, Maria
Formula: C22H26BBr3N7O2AgS
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: -9672.05337562 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.7269 -2.9860 2.0474 5.1959

Quadrupole moment

XX YY ZZ XY XZ YZ
-252.0641 -269.6701 -270.1616 13.1622 -25.4027 -3.1467

JOB |

Energies

Energy Value Units
SCF Done: -9672.05337563 Eh
Zero-point correction 0.471472 Eh
Thermal correction to Energy 0.511605 Eh
Thermal correction to Enthalpy 0.512549 Eh
Thermal correction to Gibbs Free Energy 0.393685 Eh
Sum of electronic and zero-point Energies -9671.581903 Eh
Sum of electronic and thermal Energies -9671.541770 Eh
Sum of electronic and thermal Enthalpies -9671.540826 Eh
Sum of electronic and thermal Free Energies -9671.659691 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.7269 -2.9860 2.0474 5.1959

Quadrupole moment

XX YY ZZ XY XZ YZ
-252.0642 -269.6701 -270.1616 13.1622 -25.4028 -3.1467

Report data Creative Commons License
This HTML file Creative Commons License