GENERAL INFO

Title: 28-TpBr_3Ag_CHCO2Et_CH4_Ethoxy_Int-I
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/95547
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: -1308.31185437 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.4130 1.3318 -0.4285 5.5909

Quadrupole moment

XX YY ZZ XY XZ YZ
-272.0371 -285.2283 -294.6953 3.5805 -15.0075 -3.3513

JOB |

Energies

Energy Value Units
SCF Done: -1308.31185437 Eh
Zero-point correction 0.249263 Eh
Thermal correction to Energy 0.290704 Eh
Thermal correction to Enthalpy 0.291648 Eh
Thermal correction to Gibbs Free Energy 0.160828 Eh
Sum of electronic and zero-point Energies -1308.062591 Eh
Sum of electronic and thermal Energies -1308.021150 Eh
Sum of electronic and thermal Enthalpies -1308.020206 Eh
Sum of electronic and thermal Free Energies -1308.151027 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.4130 1.3318 -0.4284 5.5909

Quadrupole moment

XX YY ZZ XY XZ YZ
-272.0373 -285.2283 -294.6955 3.5806 -15.0075 -3.3512

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