GENERAL INFO

Title: L5b_S1_allyl_exo_S
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/9036
Program: Gaussian 09 EM64L-G09RevD.01
Author: Biosca, Maria
Formula: C 56 H 62 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: -3263.20573294 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.7946 -2.2387 1.8888 4.7936

Quadrupole moment

XX YY ZZ XY XZ YZ
-284.9891 -338.3434 -356.6310 1.6675 4.2186 0.7740

JOB |

Energies

Energy Value Units
SCF Done: -3263.20573294 Eh
Zero-point correction 1.042652 Eh
Thermal correction to Energy 1.104305 Eh
Thermal correction to Enthalpy 1.105249 Eh
Thermal correction to Gibbs Free Energy 0.945737 Eh
Sum of electronic and zero-point Energies -3262.163081 Eh
Sum of electronic and thermal Energies -3262.101428 Eh
Sum of electronic and thermal Enthalpies -3262.100484 Eh
Sum of electronic and thermal Free Energies -3262.259996 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.7946 -2.2388 1.8889 4.7937

Quadrupole moment

XX YY ZZ XY XZ YZ
-284.9890 -338.3434 -356.6309 1.6678 4.2185 0.7741

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