GENERAL INFO

Title: L5b_S2_allyl_exo_S
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/9021
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: -2917.83596593 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.7378 -4.1101 -2.6594 6.1592

Quadrupole moment

XX YY ZZ XY XZ YZ
-256.4286 -295.6881 -307.7881 1.2812 3.8886 9.7905

JOB |

Energies

Energy Value Units
SCF Done: -2917.83596593 Eh
Zero-point correction 0.945835 Eh
Thermal correction to Energy 1.000222 Eh
Thermal correction to Enthalpy 1.001166 Eh
Thermal correction to Gibbs Free Energy 0.857971 Eh
Sum of electronic and zero-point Energies -2916.890131 Eh
Sum of electronic and thermal Energies -2916.835744 Eh
Sum of electronic and thermal Enthalpies -2916.834800 Eh
Sum of electronic and thermal Free Energies -2916.977994 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.7378 -4.1101 -2.6594 6.1592

Quadrupole moment

XX YY ZZ XY XZ YZ
-256.4286 -295.6881 -307.7881 1.2812 3.8886 9.7905

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