GENERAL INFO

Title: L5c_S2_allyl_exo
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/9024
Program: Gaussian 09 EM64L-G09RevD.01
Author: Biosca, Maria
Formula: C 47 H 58 O 3 P 1 Pd 1 S 1
Calculation type: Geometry optimization Minimum
Method(s): RB3LYP
Temperature 298.150 K
Pressure 1.00000 atm

ATOM INFO

Atomic coordinates [Å] (optimized)

MOLECULAR INFO

Charge / Multiplicity: 1 1

Full point group
Full point group C1 NOp 1

Polarizable Continuum Model (PCM)
Model: PCM (using non-symmetric T matrix)
Atomic radii UFF
Solvent Dichloromethane
Eps= 8.930000
Eps(inf)= 2.028346

JOB |

Energies

Energy Value Units
SCF Done: -2917.82954096 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.6424 -2.8182 -3.7951 6.6254

Quadrupole moment

XX YY ZZ XY XZ YZ
-253.0633 -284.8057 -317.3664 -0.8577 -2.6103 6.6957

JOB |

Energies

Energy Value Units
SCF Done: -2917.82954096 Eh
Zero-point correction 0.946283 Eh
Thermal correction to Energy 1.000280 Eh
Thermal correction to Enthalpy 1.001224 Eh
Thermal correction to Gibbs Free Energy 0.860334 Eh
Sum of electronic and zero-point Energies -2916.883258 Eh
Sum of electronic and thermal Energies -2916.829261 Eh
Sum of electronic and thermal Enthalpies -2916.828317 Eh
Sum of electronic and thermal Free Energies -2916.969207 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.6424 -2.8182 -3.7951 6.6255

Quadrupole moment

XX YY ZZ XY XZ YZ
-253.0629 -284.8056 -317.3663 -0.8576 -2.6103 6.6958

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