GENERAL INFO

Title: L8b_S2_NH3_TS_exo_S
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/9066
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: -3203.02007890 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.3580 11.5875 -5.5605 14.3392

Quadrupole moment

XX YY ZZ XY XZ YZ
-284.1758 -287.2544 -334.1895 24.4833 -12.9005 -25.4322

JOB |

Energies

Energy Value Units
SCF Done: -3203.02007890 Eh
Zero-point correction 1.020195 Eh
Thermal correction to Energy 1.079851 Eh
Thermal correction to Enthalpy 1.080795 Eh
Thermal correction to Gibbs Free Energy 0.924264 Eh
Sum of electronic and zero-point Energies -3201.999884 Eh
Sum of electronic and thermal Energies -3201.940228 Eh
Sum of electronic and thermal Enthalpies -3201.939284 Eh
Sum of electronic and thermal Free Energies -3202.095815 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.3580 11.5875 -5.5605 14.3392

Quadrupole moment

XX YY ZZ XY XZ YZ
-284.1755 -287.2543 -334.1894 24.4833 -12.9006 -25.4322

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