GENERAL INFO

Title: thf_dosmet240ph3
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/21370
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: -3425.56056062 Eh

Energy Value Units
HF -3425.5605606 Eh

Spin

S^2

S**2 before annihilation = 2.0064

Dipole moment (Debye)

Dipole moment

X Y Z Total
10.7259 0.2106 -0.0159 10.7280

Quadrupole moment

XX YY ZZ XY XZ YZ
-76.9628 -65.5467 -76.4435 -3.3339 -0.0309 -0.0147

JOB |

Energies

Energy Value Units
SCF Done: -3425.57454963 Eh
Zero-point correction 0.086748 Eh
Thermal correction to Energy 0.099868 Eh
Thermal correction to Enthalpy 0.100812 Eh
Thermal correction to Gibbs Free Energy 0.041679 Eh
Sum of electronic and zero-point Energies -3425.487802 Eh
Sum of electronic and thermal Energies -3425.474682 Eh
Sum of electronic and thermal Enthalpies -3425.473737 Eh
Sum of electronic and thermal Free Energies -3425.532870 Eh

Spin

S^2

S**2 before annihilation = 0.7200

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
7.8127 0.0801 -0.0274 7.8131

Quadrupole moment

XX YY ZZ XY XZ YZ
-70.6678 -66.6017 -76.4213 -0.4928 -0.0192 -0.0127

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