GENERAL INFO

Title: L5b_S2_NH3_TS_exo_trans
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/9031
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: -2974.37229749 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.0490 -12.4528 -3.7879 13.0584

Quadrupole moment

XX YY ZZ XY XZ YZ
-271.9276 -251.7289 -315.3650 -12.1696 -4.3367 24.7080

JOB |

Energies

Energy Value Units
SCF Done: -2974.37229749 Eh
Zero-point correction 0.982511 Eh
Thermal correction to Energy 1.039831 Eh
Thermal correction to Enthalpy 1.040776 Eh
Thermal correction to Gibbs Free Energy 0.890465 Eh
Sum of electronic and zero-point Energies -2973.389786 Eh
Sum of electronic and thermal Energies -2973.332466 Eh
Sum of electronic and thermal Enthalpies -2973.331522 Eh
Sum of electronic and thermal Free Energies -2973.481832 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.0489 -12.4528 -3.7879 13.0584

Quadrupole moment

XX YY ZZ XY XZ YZ
-271.9277 -251.7290 -315.3651 -12.1696 -4.3366 24.7078

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