GENERAL INFO

Title: meta-TS2a
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/322306
Program: Gaussian 16 EM64L-G16RevC.01
Author: Oliveira, Daniel
Formula: C13H15NO6Pd
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

JOB |

Energies

Energy Value Units
SCF Done: -1137.71119836 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.9732 0.4575 7.4885 10.2426

Quadrupole moment

XX YY ZZ XY XZ YZ
-138.2960 -136.3805 -136.9189 -40.7944 -0.5867 3.8715

JOB |

Energies

Energy Value Units
SCF Done: -1137.71119836 Eh
Zero-point correction 0.263675 Eh
Thermal correction to Energy 0.286130 Eh
Thermal correction to Enthalpy 0.287074 Eh
Thermal correction to Gibbs Free Energy 0.208851 Eh
Sum of electronic and zero-point Energies -1137.447523 Eh
Sum of electronic and thermal Energies -1137.425068 Eh
Sum of electronic and thermal Enthalpies -1137.424124 Eh
Sum of electronic and thermal Free Energies -1137.502347 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.9732 0.4575 7.4885 10.2426

Quadrupole moment

XX YY ZZ XY XZ YZ
-138.2960 -136.3805 -136.9189 -40.7944 -0.5867 3.8715

Report data Creative Commons License
This HTML file Creative Commons License