GENERAL INFO

Title: meta-TS2b
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/322304
Program: Gaussian 16 EM64L-G16RevC.01
Author: Oliveira, Daniel
Formula: C11H12O5Pd
Calculation type: Geometry optimization TS
Method(s): RM06L
Temperature 298.150 K
Pressure 1.00000 atm

ATOM INFO

Atomic coordinates [Å] (optimized)

MOLECULAR INFO

Charge / Multiplicity: 0 1

Full point group
Full point group C1 NOp 1

Polarizable Continuum Model (PCM)
Model: PCM
Atomic radii SMD-Coulomb.
Solvent 2-Methyl-1-Propanol
Eps= 16.777000
Eps(inf)= 1.947420

JOB |

Energies

Energy Value Units
SCF Done: -929.860122262 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0798 -2.5651 3.9583 4.7174

Quadrupole moment

XX YY ZZ XY XZ YZ
-110.5886 -92.8419 -111.6044 3.9281 -17.7970 0.1283

JOB |

Energies

Energy Value Units
SCF Done: -929.860122262 Eh
Zero-point correction 0.207437 Eh
Thermal correction to Energy 0.225982 Eh
Thermal correction to Enthalpy 0.226926 Eh
Thermal correction to Gibbs Free Energy 0.157058 Eh
Sum of electronic and zero-point Energies -929.652686 Eh
Sum of electronic and thermal Energies -929.634140 Eh
Sum of electronic and thermal Enthalpies -929.633196 Eh
Sum of electronic and thermal Free Energies -929.703065 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0798 -2.5651 3.9583 4.7174

Quadrupole moment

XX YY ZZ XY XZ YZ
-110.5886 -92.8419 -111.6044 3.9281 -17.7970 0.1283

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