GENERAL INFO

Title: imine_H
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/320865
Program: Gaussian 09 AM64L-G09RevB.01
Author: Garrido Barros, Pablo
Formula: C13H10F2N
Calculation type: Geometry optimization Minimum
Method(s): UTPSSTPSS
Temperature 298.150 K
Pressure 1.00000 atm

ATOM INFO

Atomic coordinates [Å] (optimized)

MOLECULAR INFO

Charge / Multiplicity: 0 2

Polarizable Continuum Model (PCM)
Model: PCM
Atomic radii SMD-Coulomb.
Solvent Methanol
Eps= 32.613000
Eps(inf)= 1.765709

JOB |

Energies

Energy Value Units
SCF Done: -756.006856468 Eh

Spin

Mulliken atomic spin densities

S^2

S**2 before annihilation = 0.7628

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.5618 0.5157 -5.5888 6.6473

Quadrupole moment

XX YY ZZ XY XZ YZ
-122.2180 -98.4378 -95.2628 20.3096 10.4078 -5.7779

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Energies

Energy Value Units
SCF Done: -756.006856468 Eh
Zero-point correction 0.191760 Eh
Thermal correction to Energy 0.205346 Eh
Thermal correction to Enthalpy 0.206290 Eh
Thermal correction to Gibbs Free Energy 0.149838 Eh
Sum of electronic and zero-point Energies -755.815096 Eh
Sum of electronic and thermal Energies -755.801511 Eh
Sum of electronic and thermal Enthalpies -755.800566 Eh
Sum of electronic and thermal Free Energies -755.857019 Eh

Spin

Mulliken atomic spin densities

S^2

S**2 before annihilation = 0.7628

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.5618 0.5157 -5.5887 6.6473

Quadrupole moment

XX YY ZZ XY XZ YZ
-122.2181 -98.4378 -95.2628 20.3096 10.4078 -5.7779

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