GENERAL INFO

Title: L8b_S2_NH3_TS_endo_S
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/9067
Program: Gaussian 09 EM64L-G09RevA.02
Author: Biosca, Maria
Formula: C 53 H 61 N 1 O 3 P 1 Pd 1 S 1
Calculation type: Geometry optimization TS
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
Atomic radii UFF
Solvent Dichloromethane
Eps= 8.930000
Eps(inf)= 2.028346

JOB |

Energies

Energy Value Units
SCF Done: -3203.01914703 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
7.3682 10.6657 -6.6754 14.5812

Quadrupole moment

XX YY ZZ XY XZ YZ
-279.0787 -298.4378 -327.1789 25.2914 -20.5236 -29.5145

JOB |

Energies

Energy Value Units
SCF Done: -3203.01914703 Eh
Zero-point correction 1.020463 Eh
Thermal correction to Energy 1.080016 Eh
Thermal correction to Enthalpy 1.080960 Eh
Thermal correction to Gibbs Free Energy 0.924583 Eh
Sum of electronic and zero-point Energies -3201.998684 Eh
Sum of electronic and thermal Energies -3201.939131 Eh
Sum of electronic and thermal Enthalpies -3201.938187 Eh
Sum of electronic and thermal Free Energies -3202.094564 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
7.3682 10.6657 -6.6755 14.5812

Quadrupole moment

XX YY ZZ XY XZ YZ
-279.0785 -298.4378 -327.1788 25.2914 -20.5238 -29.5145

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