GENERAL INFO

Title: thf_set_Brpdpme3cis
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/21388
Program: Gaussian 09 EM64L-G09RevD.01
Author: Besora, Maria
Formula: C3H9BrPPd
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: -3160.53966712 Eh

Spin

S^2

S**2 before annihilation = 0.7525

Dipole moment (Debye)

Dipole moment

X Y Z Total
-9.2692 5.2511 -2.3426 10.9078

Quadrupole moment

XX YY ZZ XY XZ YZ
-55.1496 -64.3482 -68.1859 -5.6305 7.0088 -5.9152

JOB |

Energies

Energy Value Units
SCF Done: -3160.53966712 Eh
Zero-point correction 0.114886 Eh
Thermal correction to Energy 0.124870 Eh
Thermal correction to Enthalpy 0.125814 Eh
Thermal correction to Gibbs Free Energy 0.076821 Eh
Sum of electronic and zero-point Energies -3160.424782 Eh
Sum of electronic and thermal Energies -3160.414797 Eh
Sum of electronic and thermal Enthalpies -3160.413853 Eh
Sum of electronic and thermal Free Energies -3160.462846 Eh

Spin

S^2

S**2 before annihilation = 0.7525

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
-9.2692 5.2511 -2.3426 10.9078

Quadrupole moment

XX YY ZZ XY XZ YZ
-55.1496 -64.3482 -68.1859 -5.6305 7.0088 -5.9152

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