GENERAL INFO

Title: /IsoQuinoline Reactive_Complex
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/28303
Program: Gaussian 09 EM64L-G09RevD.01
Author: Garay Ruiz, Diego
Formula: C10H15NO3
Calculation type: Geometry optimization Minimum
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: -670.407625970 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.5516 -5.1301 1.4806 6.4128

Quadrupole moment

XX YY ZZ XY XZ YZ
-63.7409 -84.8632 -85.6737 -7.2757 -0.1044 0.0146

JOB |

Energies

Energy Value Units
SCF Done: -670.407625970 Eh
Zero-point correction 0.240068 Eh
Thermal correction to Energy 0.255661 Eh
Thermal correction to Enthalpy 0.256605 Eh
Thermal correction to Gibbs Free Energy 0.194118 Eh
Sum of electronic and zero-point Energies -670.167558 Eh
Sum of electronic and thermal Energies -670.151965 Eh
Sum of electronic and thermal Enthalpies -670.151021 Eh
Sum of electronic and thermal Free Energies -670.213508 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.5516 -5.1301 1.4806 6.4128

Quadrupole moment

XX YY ZZ XY XZ YZ
-63.7409 -84.8632 -85.6737 -7.2758 -0.1044 0.0146

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