GENERAL INFO

Title: wat_set_Brpdpf32
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/21410
Program: Gaussian 09 EM64L-G09RevD.01
Author: Besora, Maria
Formula: BrF6P2Pd
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: -3981.39977991 Eh

Spin

S^2

S**2 before annihilation = 0.7527

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.3417 -1.5921 1.2510 5.7126

Quadrupole moment

XX YY ZZ XY XZ YZ
-92.4873 -96.8154 -97.2453 3.5400 0.2614 0.9108

JOB |

Energies

Energy Value Units
SCF Done: -3981.39977991 Eh
Zero-point correction 0.019493 Eh
Thermal correction to Energy 0.033442 Eh
Thermal correction to Enthalpy 0.034386 Eh
Thermal correction to Gibbs Free Energy -0.027923 Eh
Sum of electronic and zero-point Energies -3981.380287 Eh
Sum of electronic and thermal Energies -3981.366338 Eh
Sum of electronic and thermal Enthalpies -3981.365394 Eh
Sum of electronic and thermal Free Energies -3981.427703 Eh

Spin

S^2

S**2 before annihilation = 0.7527

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.3417 -1.5921 1.2510 5.7126

Quadrupole moment

XX YY ZZ XY XZ YZ
-92.4873 -96.8154 -97.2453 3.5400 0.2614 0.9108

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