GENERAL INFO

Title: thf_set_Brpdph32
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/21387
Program: Gaussian 09 EM64L-G09RevD.01
Author: Besora, Maria
Formula: H6BrP2Pd
Calculation type: Geometry optimization Minimum
Method(s): UB3LYP
Temperature 298.150 K
Pressure 1.00000 atm

ATOM INFO

Atomic coordinates [Å] (optimized)

MOLECULAR INFO

Charge / Multiplicity: 0 2

Polarizable Continuum Model (PCM)
Model: PCM (using non-symmetric T matrix)
Atomic radii UFF
Solvent TetraHydroFuran
Eps= 7.425700
Eps(inf)= 1.974025

JOB |

Energies

Energy Value Units
SCF Done: -3385.73105480 Eh

Spin

S^2

S**2 before annihilation = 0.7526

Dipole moment (Debye)

Dipole moment

X Y Z Total
-10.8901 1.0254 0.5446 10.9519

Quadrupole moment

XX YY ZZ XY XZ YZ
-39.1638 -61.2553 -66.8286 4.5105 1.3507 -5.0063

JOB |

Energies

Energy Value Units
SCF Done: -3385.73105480 Eh
Zero-point correction 0.054553 Eh
Thermal correction to Energy 0.063492 Eh
Thermal correction to Enthalpy 0.064436 Eh
Thermal correction to Gibbs Free Energy 0.016643 Eh
Sum of electronic and zero-point Energies -3385.676502 Eh
Sum of electronic and thermal Energies -3385.667563 Eh
Sum of electronic and thermal Enthalpies -3385.666619 Eh
Sum of electronic and thermal Free Energies -3385.714412 Eh

Spin

S^2

S**2 before annihilation = 0.7526

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
-10.8901 1.0254 0.5446 10.9519

Quadrupole moment

XX YY ZZ XY XZ YZ
-39.1638 -61.2553 -66.8286 4.5105 1.3507 -5.0063

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