GENERAL INFO

Title: I2-Pd-ArF-Sn
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/199236
Program: Gaussian 09 ES64L-G09RevE.01
Author: Peñas-Defrutos, Marconi N.
Formula: C30H34BBeF3N
Calculation type: Geometry optimization Minimum
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: -2907.62516577 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
13.1045 -4.4574 0.1460 13.8426

Quadrupole moment

XX YY ZZ XY XZ YZ
-276.3740 -245.4257 -261.9870 -2.3747 -0.6875 -1.8493

JOB |

Energies

Energy Value Units
SCF Done: -2907.62516577 Eh
Zero-point correction 0.541030 Eh
Thermal correction to Energy 0.582895 Eh
Thermal correction to Enthalpy 0.583840 Eh
Thermal correction to Gibbs Free Energy 0.464631 Eh
Sum of electronic and zero-point Energies -2907.084136 Eh
Sum of electronic and thermal Energies -2907.042270 Eh
Sum of electronic and thermal Enthalpies -2907.041326 Eh
Sum of electronic and thermal Free Energies -2907.160534 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
13.1045 -4.4574 0.1460 13.8426

Quadrupole moment

XX YY ZZ XY XZ YZ
-276.3740 -245.4257 -261.9870 -2.3747 -0.6875 -1.8493

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