GENERAL INFO

Title: thf_set_Brpdpf32
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/21421
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 TetraHydroFuran
Eps= 7.425700
Eps(inf)= 1.974025

JOB |

Energies

Energy Value Units
SCF Done: -3981.39443340 Eh

Spin

S^2

S**2 before annihilation = 0.7527

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.7641 -1.1915 1.0030 5.0122

Quadrupole moment

XX YY ZZ XY XZ YZ
-92.0816 -96.2632 -97.0478 3.3015 0.9097 0.6265

JOB |

Energies

Energy Value Units
SCF Done: -3981.39443340 Eh
Zero-point correction 0.019740 Eh
Thermal correction to Energy 0.033600 Eh
Thermal correction to Enthalpy 0.034544 Eh
Thermal correction to Gibbs Free Energy -0.027743 Eh
Sum of electronic and zero-point Energies -3981.374694 Eh
Sum of electronic and thermal Energies -3981.360833 Eh
Sum of electronic and thermal Enthalpies -3981.359889 Eh
Sum of electronic and thermal Free Energies -3981.422176 Eh

Spin

S^2

S**2 before annihilation = 0.7527

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.7641 -1.1915 1.0030 5.0122

Quadrupole moment

XX YY ZZ XY XZ YZ
-92.0816 -96.2632 -97.0478 3.3015 0.9097 0.6265

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