GENERAL INFO

Title: L5c_S2_allyl_endo_S
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/9025
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: -2917.83210204 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.0273 -3.3992 3.2840 6.2096

Quadrupole moment

XX YY ZZ XY XZ YZ
-254.8584 -287.8449 -314.3840 3.0033 -1.3556 -7.4135

JOB |

Energies

Energy Value Units
SCF Done: -2917.83210204 Eh
Zero-point correction 0.946663 Eh
Thermal correction to Energy 1.000615 Eh
Thermal correction to Enthalpy 1.001559 Eh
Thermal correction to Gibbs Free Energy 0.860292 Eh
Sum of electronic and zero-point Energies -2916.885439 Eh
Sum of electronic and thermal Energies -2916.831488 Eh
Sum of electronic and thermal Enthalpies -2916.830543 Eh
Sum of electronic and thermal Free Energies -2916.971810 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.0273 -3.3992 3.2841 6.2096

Quadrupole moment

XX YY ZZ XY XZ YZ
-254.8584 -287.8449 -314.3840 3.0033 -1.3556 -7.4135

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