GENERAL INFO

Title: 31-TpBr_3Ag_CHCO2Et_CH4_Oxy_TS
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/95544
Program: Gaussian 16 AM64L-G16RevA.03
Author: Sciortino, Giuseppe
Formula: C14H11BBr9N6O2Ag
Calculation type: Geometry optimization Structure
Method(s): RB3LYP - Grimme-D3
Temperature 298.150 K
Pressure 1.00000 atm

ATOM INFO

Atomic coordinates [Å] (calculation did not converge)

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: -1308.30130443 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.9043 -3.5372 -0.4003 4.0371

Quadrupole moment

XX YY ZZ XY XZ YZ
-271.5055 -274.8229 -292.3488 -25.2886 26.7375 -36.0808

JOB |

Energies

Energy Value Units
SCF Done: -1308.30130443 Eh
Zero-point correction 0.248431 Eh
Thermal correction to Energy 0.288586 Eh
Thermal correction to Enthalpy 0.289530 Eh
Thermal correction to Gibbs Free Energy 0.161333 Eh
Sum of electronic and zero-point Energies -1308.052873 Eh
Sum of electronic and thermal Energies -1308.012718 Eh
Sum of electronic and thermal Enthalpies -1308.011774 Eh
Sum of electronic and thermal Free Energies -1308.139971 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.9043 -3.5371 -0.4003 4.0371

Quadrupole moment

XX YY ZZ XY XZ YZ
-271.5055 -274.8229 -292.3489 -25.2886 26.7374 -36.0807

Report data Creative Commons License
This HTML file Creative Commons License