GENERAL INFO

Title: /IsoQuinoline TS_Peroxo_Break
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/28302
Program: Gaussian 09 EM64L-G09RevD.01
Author: Garay Ruiz, Diego
Formula: C10H15NO3
Calculation type: Geometry optimization TS
Method(s): RwB97XD - Grimme-D2
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 (using non-symmetric T matrix)
Atomic radii SMD-Coulomb.
Solvent IsoQuinoline
Eps= 11.000000
Eps(inf)= 1.010000

JOB |

Energies

Energy Value Units
SCF Done: -670.362129381 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
13.4000 5.0433 1.1854 14.3667

Quadrupole moment

XX YY ZZ XY XZ YZ
-42.5307 -83.5978 -89.0481 -3.1871 -4.2386 3.5981

JOB |

Energies

Energy Value Units
SCF Done: -670.362129381 Eh
Zero-point correction 0.234455 Eh
Thermal correction to Energy 0.249634 Eh
Thermal correction to Enthalpy 0.250578 Eh
Thermal correction to Gibbs Free Energy 0.189892 Eh
Sum of electronic and zero-point Energies -670.127674 Eh
Sum of electronic and thermal Energies -670.112495 Eh
Sum of electronic and thermal Enthalpies -670.111551 Eh
Sum of electronic and thermal Free Energies -670.172238 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
13.4000 5.0433 1.1854 14.3666

Quadrupole moment

XX YY ZZ XY XZ YZ
-42.5307 -83.5978 -89.0481 -3.1870 -4.2386 3.5981

Report data Creative Commons License
This HTML file Creative Commons License