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 TetraHydroFuran
Eps= 7.425700
Eps(inf)= 1.974025

JOB |

Energies

Energy Value Units
SCF Done: -2408.26890842 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-8.4561 -1.6994 -0.0906 8.6256

Quadrupole moment

XX YY ZZ XY XZ YZ
-280.7254 -253.2077 -272.4662 -10.6821 32.1021 1.2846

JOB |

Energies

Energy Value Units
SCF Done: -2408.26890842 Eh
Zero-point correction 0.792206 Eh
Thermal correction to Energy 0.864642 Eh
Thermal correction to Enthalpy 0.865824 Eh
Thermal correction to Gibbs Free Energy 0.679518 Eh
Sum of electronic and zero-point Energies -2407.476702 Eh
Sum of electronic and thermal Energies -2407.404267 Eh
Sum of electronic and thermal Enthalpies -2407.403085 Eh
Sum of electronic and thermal Free Energies -2407.589390 Eh

IR spectrum

Selected frequency :

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-8.4561 -1.6994 -0.0906 8.6256

Quadrupole moment

XX YY ZZ XY XZ YZ
-280.7254 -253.2077 -272.4662 -10.6821 32.1021 1.2846

Report data Creative Commons License
This HTML file Creative Commons License