GENERAL INFO

Title: L5b_S2_NH3_TS_endo_trans
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/9028
Program: Gaussian 09 EM64L-G09RevA.02
Author: Biosca, Maria
Formula: C 47 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: -2974.36953143 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.6295 12.0093 -4.9037 13.2357

Quadrupole moment

XX YY ZZ XY XZ YZ
-272.3947 -255.7826 -307.9134 -5.6864 3.4566 -33.5024

JOB |

Energies

Energy Value Units
SCF Done: -2974.36953143 Eh
Zero-point correction 0.982643 Eh
Thermal correction to Energy 1.039960 Eh
Thermal correction to Enthalpy 1.040904 Eh
Thermal correction to Gibbs Free Energy 0.890586 Eh
Sum of electronic and zero-point Energies -2973.386889 Eh
Sum of electronic and thermal Energies -2973.329572 Eh
Sum of electronic and thermal Enthalpies -2973.328628 Eh
Sum of electronic and thermal Free Energies -2973.478946 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.6295 12.0093 -4.9037 13.2357

Quadrupole moment

XX YY ZZ XY XZ YZ
-272.3946 -255.7826 -307.9134 -5.6866 3.4566 -33.5025

Report data Creative Commons License
This HTML file Creative Commons License