GENERAL INFO

Title: wat_onemetBpf3b
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/21349
Program: Gaussian 09 EM64L-G09RevD.01
Author: Besora, Maria
Formula: CH3BrF3PPd
Calculation type: Single point TS
Method(s): UB3LYP
Temperature 298.150 K
Pressure 1.00000 atm

ATOM INFO

Atomic coordinates [Å]

MOLECULAR INFO

Charge / Multiplicity: 0 3

Full point group
Full point group C1 NOp 1

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: -3380.24142061 Eh

Energy Value Units
HF -3380.2414206 Eh

Spin

S^2

S**2 before annihilation = 2.0061

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.4905 -6.2323 -0.0208 7.6816

Quadrupole moment

XX YY ZZ XY XZ YZ
-87.8880 -67.9196 -75.5944 2.4897 -0.0083 0.0093

JOB |

Energies

Energy Value Units
SCF Done: -3380.24305019 Eh
Zero-point correction 0.040499 Eh
Thermal correction to Energy 0.052861 Eh
Thermal correction to Enthalpy 0.053805 Eh
Thermal correction to Gibbs Free Energy -0.004340 Eh
Sum of electronic and zero-point Energies -3380.202551 Eh
Sum of electronic and thermal Energies -3380.190189 Eh
Sum of electronic and thermal Enthalpies -3380.189245 Eh
Sum of electronic and thermal Free Energies -3380.247390 Eh

Spin

S^2

S**2 before annihilation = 0.9795

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.2335 -6.2154 -0.0096 7.5202

Quadrupole moment

XX YY ZZ XY XZ YZ
-86.5239 -67.9593 -75.5955 2.6672 -0.0032 -0.0050

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