GENERAL INFO

Title: /IsoQuinoline TS_Py_Addition
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/28296
Program: Gaussian 09 EM64L-G09RevD.01
Author: Garay Ruiz, Diego
Formula: C10H15NO3
Calculation type: Geometry optimization TS
Method(s): WB97XD - 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: -670.497158880 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.6691 2.2113 4.3932 6.1361

Quadrupole moment

XX YY ZZ XY XZ YZ
-66.7678 -81.5020 -77.9570 -5.6309 2.6109 -7.8190

JOB |

Energies

Energy Value Units
SCF Done: -670.497158880 Eh
Zero-point correction 0.243236 Eh
Thermal correction to Energy 0.256994 Eh
Thermal correction to Enthalpy 0.257938 Eh
Thermal correction to Gibbs Free Energy 0.202397 Eh
Sum of electronic and zero-point Energies -670.253923 Eh
Sum of electronic and thermal Energies -670.240165 Eh
Sum of electronic and thermal Enthalpies -670.239221 Eh
Sum of electronic and thermal Free Energies -670.294762 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.6691 2.2113 4.3932 6.1361

Quadrupole moment

XX YY ZZ XY XZ YZ
-66.7678 -81.5020 -77.9570 -5.6309 2.6109 -7.8190

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