GENERAL INFO

Title: wat_set_Brpdpf3trans
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/21407
Program: Gaussian 09 EM64L-G09RevD.01
Author: Besora, Maria
Formula: BrF3PPd
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 Water
Eps= 78.355300
Eps(inf)= 1.777849

JOB |

Energies

Energy Value Units
SCF Done: -3340.39518749 Eh

Spin

S^2

S**2 before annihilation = 0.7530

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.0955 2.9130 6.1527 7.4782

Quadrupole moment

XX YY ZZ XY XZ YZ
-77.7332 -62.7238 -63.0978 2.9200 -1.8966 7.4307

JOB |

Energies

Energy Value Units
SCF Done: -3340.39518749 Eh
Zero-point correction 0.009856 Eh
Thermal correction to Energy 0.018083 Eh
Thermal correction to Enthalpy 0.019028 Eh
Thermal correction to Gibbs Free Energy -0.028247 Eh
Sum of electronic and zero-point Energies -3340.385332 Eh
Sum of electronic and thermal Energies -3340.377104 Eh
Sum of electronic and thermal Enthalpies -3340.376160 Eh
Sum of electronic and thermal Free Energies -3340.423435 Eh

Spin

S^2

S**2 before annihilation = 0.7530

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.0955 2.9130 6.1527 7.4782

Quadrupole moment

XX YY ZZ XY XZ YZ
-77.7332 -62.7238 -63.0978 2.9200 -1.8966 7.4307

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