GENERAL INFO

Title: /Starting_Materials/opt collidine
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/35429
Program: Gaussian 09 EM64L-G09RevD.01
Author: Limburg, Bart
Formula: C8H11N
Calculation type: Geometry optimization Minimum
Method(s): RB3LYP - Grimme-D3
Temperature 298.150 K
Pressure 1.00000 atm

ATOM INFO

Atomic coordinates [Å] (optimized)

MOLECULAR INFO

Charge / Multiplicity: 0 1

Polarizable Continuum Model (PCM)
Model: PCM (using non-symmetric T matrix)
Atomic radii SMD-Coulomb.
Solvent TetraHydroFuran
Eps= 7.425700
Eps(inf)= 1.974025

JOB |

Energies

Energy Value Units
SCF Done: -366.260256805 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.2874 2.2191 0.0406 2.5658

Quadrupole moment

XX YY ZZ XY XZ YZ
-48.7272 -42.9269 -55.4127 -0.1625 0.0572 0.2285

JOB |

Energies

Energy Value Units
SCF Done: -366.260256805 Eh
Zero-point correction 0.171857 Eh
Thermal correction to Energy 0.181264 Eh
Thermal correction to Enthalpy 0.182208 Eh
Thermal correction to Gibbs Free Energy 0.137260 Eh
Sum of electronic and zero-point Energies -366.088400 Eh
Sum of electronic and thermal Energies -366.078993 Eh
Sum of electronic and thermal Enthalpies -366.078049 Eh
Sum of electronic and thermal Free Energies -366.122997 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.2874 2.2191 0.0406 2.5658

Quadrupole moment

XX YY ZZ XY XZ YZ
-48.7272 -42.9269 -55.4127 -0.1625 0.0572 0.2285

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