GENERAL INFO

Title: 30-TpBr_3Ag_CHCO2Et_CH4_Oxy_Int-I
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/95545
Program: Gaussian 16 AM64L-G16RevA.03
Author: Sciortino, Giuseppe
Formula: C14H11BBr9N6O2Ag
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 n-Hexane
Eps= 1.881900
Eps(inf)= 1.890350

JOB |

Energies

Energy Value Units
SCF Done: -1308.31020329 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.4897 -3.7104 -3.1425 4.8869

Quadrupole moment

XX YY ZZ XY XZ YZ
-281.9345 -263.5552 -351.7726 -22.8122 -7.6463 -21.3788

JOB |

Energies

Energy Value Units
SCF Done: -1308.31020329 Eh
Zero-point correction 0.249156 Eh
Thermal correction to Energy 0.290749 Eh
Thermal correction to Enthalpy 0.291693 Eh
Thermal correction to Gibbs Free Energy 0.158948 Eh
Sum of electronic and zero-point Energies -1308.061048 Eh
Sum of electronic and thermal Energies -1308.019455 Eh
Sum of electronic and thermal Enthalpies -1308.018511 Eh
Sum of electronic and thermal Free Energies -1308.151256 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.4897 -3.7104 -3.1425 4.8870

Quadrupole moment

XX YY ZZ XY XZ YZ
-281.9346 -263.5555 -351.7729 -22.8123 -7.6461 -21.3789

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