GENERAL INFO

Title: 01-TpBrCF3Ag
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/95490
Program: Gaussian 16 ES64L-G16RevB.01
Author: Sciortino, Giuseppe
Formula: C15HBBr3F18N6Ag
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: -2908.13203325 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.4809 -2.7994 1.3055 3.1261

Quadrupole moment

XX YY ZZ XY XZ YZ
-276.7577 -285.8193 -255.1396 -11.4321 10.2563 -26.4384

JOB |

Energies

Energy Value Units
SCF Done: -2908.13203325 Eh
Zero-point correction 0.197013 Eh
Thermal correction to Energy 0.238313 Eh
Thermal correction to Enthalpy 0.239257 Eh
Thermal correction to Gibbs Free Energy 0.113989 Eh
Sum of electronic and zero-point Energies -2907.935020 Eh
Sum of electronic and thermal Energies -2907.893720 Eh
Sum of electronic and thermal Enthalpies -2907.892776 Eh
Sum of electronic and thermal Free Energies -2908.018045 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.4809 -2.7994 1.3055 3.1261

Quadrupole moment

XX YY ZZ XY XZ YZ
-276.7576 -285.8193 -255.1395 -11.4321 10.2562 -26.4384

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