GENERAL INFO

Title: L5b_S2_NH3_TS_endo
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/9034
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: -2974.37093754 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
8.4598 11.5829 -5.5749 15.3887

Quadrupole moment

XX YY ZZ XY XZ YZ
-259.4459 -262.7961 -302.4775 25.2115 -19.3000 -36.3242

JOB |

Energies

Energy Value Units
SCF Done: -2974.37093754 Eh
Zero-point correction 0.983029 Eh
Thermal correction to Energy 1.040264 Eh
Thermal correction to Enthalpy 1.041208 Eh
Thermal correction to Gibbs Free Energy 0.891050 Eh
Sum of electronic and zero-point Energies -2973.387909 Eh
Sum of electronic and thermal Energies -2973.330674 Eh
Sum of electronic and thermal Enthalpies -2973.329730 Eh
Sum of electronic and thermal Free Energies -2973.479888 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
8.4598 11.5829 -5.5749 15.3887

Quadrupole moment

XX YY ZZ XY XZ YZ
-259.4459 -262.7961 -302.4775 25.2115 -19.3000 -36.3242

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