ATOM INFO

Atomic coordinates [Å] (optimized)

MOLECULAR INFO

Charge / Multiplicity: 2 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: -3612.72326428 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
34.6855 98.2348 120.6154 159.3777

Quadrupole moment

XX YY ZZ XY XZ YZ
-227.2333 636.7398 1251.8184 361.0430 484.7942 1213.7426

JOB |

Energies

Energy Value Units
SCF Done: -3612.72326428 Eh
Zero-point correction 1.189070 Eh
Thermal correction to Energy 1.258936 Eh
Thermal correction to Enthalpy 1.259880 Eh
Thermal correction to Gibbs Free Energy 1.080698 Eh
Sum of electronic and zero-point Energies -3611.534195 Eh
Sum of electronic and thermal Energies -3611.464328 Eh
Sum of electronic and thermal Enthalpies -3611.463384 Eh
Sum of electronic and thermal Free Energies -3611.642566 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
34.6855 98.2348 120.6154 159.3777

Quadrupole moment

XX YY ZZ XY XZ YZ
-227.2333 636.7405 1251.8192 361.0429 484.7940 1213.7429

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