GENERAL INFO

Title: thf_dostransph3
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/21375
Program: Gaussian 09 EM64L-G09RevD.01
Author: Besora, Maria
Formula: CH9BrP2Pd
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 TetraHydroFuran
Eps= 7.425700
Eps(inf)= 1.974025

JOB |

Energies

Energy Value Units
SCF Done: -3425.56744938 Eh

Energy Value Units
HF -3425.5674494 Eh

Spin

S^2

S**2 before annihilation = 2.0058

Dipole moment (Debye)

Dipole moment

X Y Z Total
-8.1193 0.0012 0.0090 8.1193

Quadrupole moment

XX YY ZZ XY XZ YZ
-81.4579 -57.0246 -76.2951 0.0048 -0.0006 0.0000

JOB |

Energies

Energy Value Units
SCF Done: -3425.57427079 Eh
Zero-point correction 0.085410 Eh
Thermal correction to Energy 0.099429 Eh
Thermal correction to Enthalpy 0.100373 Eh
Thermal correction to Gibbs Free Energy 0.038528 Eh
Sum of electronic and zero-point Energies -3425.488860 Eh
Sum of electronic and thermal Energies -3425.474842 Eh
Sum of electronic and thermal Enthalpies -3425.473898 Eh
Sum of electronic and thermal Free Energies -3425.535742 Eh

Spin

S^2

S**2 before annihilation = 0.9845

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
-7.9779 -0.0078 -0.0002 7.9779

Quadrupole moment

XX YY ZZ XY XZ YZ
-79.8651 -56.7900 -76.2519 0.0098 0.0013 0.0000

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