GENERAL INFO

Title: /Pyridine Reactive_Complex
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/28233
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 Pyridine
Eps= 12.978000
Eps(inf)= 2.278590

JOB |

Energies

Energy Value Units
SCF Done: -670.404897950 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.5839 -5.1585 1.5147 6.4613

Quadrupole moment

XX YY ZZ XY XZ YZ
-63.5206 -84.7255 -85.8450 -7.3361 -0.0809 -0.1490

JOB |

Energies

Energy Value Units
SCF Done: -670.404897950 Eh
Zero-point correction 0.240395 Eh
Thermal correction to Energy 0.255887 Eh
Thermal correction to Enthalpy 0.256831 Eh
Thermal correction to Gibbs Free Energy 0.194894 Eh
Sum of electronic and zero-point Energies -670.164503 Eh
Sum of electronic and thermal Energies -670.149011 Eh
Sum of electronic and thermal Enthalpies -670.148067 Eh
Sum of electronic and thermal Free Energies -670.210004 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.5839 -5.1585 1.5147 6.4613

Quadrupole moment

XX YY ZZ XY XZ YZ
-63.5206 -84.7255 -85.8450 -7.3361 -0.0809 -0.1490

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