GENERAL INFO

Title: thf_dosmet240
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/21356
Program: Gaussian 09 EM64L-G09RevD.01
Author: Besora, Maria
Formula: C7H21BrP2Pd
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: -3661.51562302 Eh

Energy Value Units
HF -3661.515623 Eh

Spin

S^2

S**2 before annihilation = 2.0067

Dipole moment (Debye)

Dipole moment

X Y Z Total
-11.2705 4.5864 0.0082 12.1680

Quadrupole moment

XX YY ZZ XY XZ YZ
-121.2555 -103.6490 -112.7123 16.3712 -0.0314 0.0170

JOB |

Energies

Energy Value Units
SCF Done: -3661.53334995 Eh
Zero-point correction 0.262487 Eh
Thermal correction to Energy 0.284411 Eh
Thermal correction to Enthalpy 0.285356 Eh
Thermal correction to Gibbs Free Energy 0.208326 Eh
Sum of electronic and zero-point Energies -3661.270863 Eh
Sum of electronic and thermal Energies -3661.248939 Eh
Sum of electronic and thermal Enthalpies -3661.247994 Eh
Sum of electronic and thermal Free Energies -3661.325024 Eh

Spin

S^2

S**2 before annihilation = 0.5902

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
-8.0363 3.3339 0.0175 8.7005

Quadrupole moment

XX YY ZZ XY XZ YZ
-114.0617 -102.4818 -113.3006 8.8163 -0.0185 0.0132

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