GENERAL INFO

Title: TS2-Pd-ArF-Sn
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/199228
Program: Gaussian 09 ES64L-G09RevE.01
Author: Peñas-Defrutos, Marconi N.
Formula: C30H34BBeF3N
Calculation type: Geometry optimization TS
Method(s): RwB97XD - Grimme-D2
Temperature 298.150 K
Pressure 1.00000 atm

ATOM INFO

Atomic coordinates [Å] (optimized)

MOLECULAR INFO

Charge / Multiplicity: 0 1

Full point group
Full point group C1 NOp 1

Polarizable Continuum Model (PCM)
Model: PCM (using non-symmetric T matrix)
Atomic radii SMD-Coulomb.
Solvent TetraHydroFuran
Eps= 7.425700
Eps(inf)= 1.974025

JOB |

Energies

Energy Value Units
SCF Done: -2907.58827786 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.8263 1.4279 0.0319 5.9988

Quadrupole moment

XX YY ZZ XY XZ YZ
-260.1996 -250.3690 -262.5170 -7.1077 0.7291 -1.5823

JOB |

Energies

Energy Value Units
SCF Done: -2907.58827786 Eh
Zero-point correction 0.538392 Eh
Thermal correction to Energy 0.580569 Eh
Thermal correction to Enthalpy 0.581513 Eh
Thermal correction to Gibbs Free Energy 0.458614 Eh
Sum of electronic and zero-point Energies -2907.049886 Eh
Sum of electronic and thermal Energies -2907.007709 Eh
Sum of electronic and thermal Enthalpies -2907.006764 Eh
Sum of electronic and thermal Free Energies -2907.129664 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.8263 1.4279 0.0319 5.9988

Quadrupole moment

XX YY ZZ XY XZ YZ
-260.1996 -250.3690 -262.5170 -7.1077 0.7291 -1.5823

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