GENERAL INFO

Title: meta-TS2-benzontrile
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/322305
Program: Gaussian 16 EM64L-G16RevC.01
Author: Oliveira, Daniel
Formula: C18H16N2O4Pd
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: -1233.04088576 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
9.2924 5.4597 5.2991 12.0099

Quadrupole moment

XX YY ZZ XY XZ YZ
-111.6988 -188.5071 -154.2041 -36.0238 7.0744 2.3616

JOB |

Energies

Energy Value Units
SCF Done: -1233.04088576 Eh
Zero-point correction 0.301060 Eh
Thermal correction to Energy 0.325272 Eh
Thermal correction to Enthalpy 0.326216 Eh
Thermal correction to Gibbs Free Energy 0.243026 Eh
Sum of electronic and zero-point Energies -1232.739826 Eh
Sum of electronic and thermal Energies -1232.715614 Eh
Sum of electronic and thermal Enthalpies -1232.714669 Eh
Sum of electronic and thermal Free Energies -1232.797860 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
9.2924 5.4597 5.2991 12.0099

Quadrupole moment

XX YY ZZ XY XZ YZ
-111.6988 -188.5072 -154.2042 -36.0238 7.0744 2.3616

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