GENERAL INFO

Title: -
Program: Gaussian 09 ES64L-G09RevD.01
Formula: C18H15PPd
Calculation type: Geometry optimization Minimum
Method(s): RPBEPBE - Grimme-D3
Temperature 298.150 K
Pressure 1.00000 atm

ATOM INFO

Atomic coordinates [Å] (optimized)

MOLECULAR INFO

Charge / Multiplicity: 0 1

Polarizable Continuum Model (PCM)
Model: PCM (using non-symmetric T matrix)
Atomic radii SMD-Coulomb.
Solvent Toluene
Eps= 2.374100
Eps(inf)= 2.238315

JOB |

Energies

Energy Value Units
SCF Done: -1163.22777196 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.9129 -0.0578 0.7645 1.1921

Quadrupole moment

XX YY ZZ XY XZ YZ
-130.3427 -130.5543 -128.2591 0.2224 0.1674 -0.1231

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Energies

Energy Value Units
SCF Done: -1163.22777196 Eh
Zero-point correction 0.267316 Eh
Thermal correction to Energy 0.285706 Eh
Thermal correction to Enthalpy 0.286650 Eh
Thermal correction to Gibbs Free Energy 0.217243 Eh
Sum of electronic and zero-point Energies -1162.960456 Eh
Sum of electronic and thermal Energies -1162.942066 Eh
Sum of electronic and thermal Enthalpies -1162.941122 Eh
Sum of electronic and thermal Free Energies -1163.010529 Eh

IR spectrum

Selected frequency :

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.9129 -0.0578 0.7645 1.1921

Quadrupole moment

XX YY ZZ XY XZ YZ
-130.3427 -130.5543 -128.2591 0.2224 0.1674 -0.1231

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