GENERAL INFO

Title: L5c_S2_allyl_exo_S
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/9023
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: -2917.82924073 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.2198 -3.5707 2.9919 6.2856

Quadrupole moment

XX YY ZZ XY XZ YZ
-255.9214 -283.2795 -317.1024 5.5234 -1.5084 -8.2564

JOB |

Energies

Energy Value Units
SCF Done: -2917.82924073 Eh
Zero-point correction 0.946180 Eh
Thermal correction to Energy 1.000355 Eh
Thermal correction to Enthalpy 1.001299 Eh
Thermal correction to Gibbs Free Energy 0.859606 Eh
Sum of electronic and zero-point Energies -2916.883061 Eh
Sum of electronic and thermal Energies -2916.828886 Eh
Sum of electronic and thermal Enthalpies -2916.827942 Eh
Sum of electronic and thermal Free Energies -2916.969634 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.2199 -3.5707 2.9919 6.2856

Quadrupole moment

XX YY ZZ XY XZ YZ
-255.9215 -283.2795 -317.1024 5.5234 -1.5084 -8.2564

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