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 ButylAmine
Eps= 4.617800
Eps(inf)= 1.968690

JOB |

Energies

Energy Value Units
SCF Done: -213.733449361 Eh

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.9424 1.0994 0.5272 1.5410

Quadrupole moment

XX YY ZZ XY XZ YZ
-33.2606 -33.2875 -33.6514 -0.2325 -0.9149 0.3442

JOB |

Energies

Energy Value Units
SCF Done: -213.733449361 Eh
Zero-point correction 0.146506 Eh
Thermal correction to Energy 0.153524 Eh
Thermal correction to Enthalpy 0.154469 Eh
Thermal correction to Gibbs Free Energy 0.116287 Eh
Sum of electronic and zero-point Energies -213.586944 Eh
Sum of electronic and thermal Energies -213.579925 Eh
Sum of electronic and thermal Enthalpies -213.578981 Eh
Sum of electronic and thermal Free Energies -213.617163 Eh

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.0149 1.0903 0.6260 1.6157

Quadrupole moment

XX YY ZZ XY XZ YZ
-33.5110 -33.6109 -33.6633 -0.3437 -0.6726 -0.0040

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