ATOM INFO

Atomic coordinates [Å] (optimized)

MOLECULAR INFO

Charge / Multiplicity: 1 3

Polarizable Continuum Model (PCM)

Model: PCM (using non-symmetric T matrix)
Atomic radii SMD-Coulomb.
Solvent Water
Eps= 78.355300
Eps(inf)= 1.777849

JOB |

Energies

Energy Value Units
SCF Done: -1180.58766251 Eh

Spin

S^2

S**2 before annihilation = 2.0099

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.1792 -1.0644 -1.9816 3.1318

Quadrupole moment

XX YY ZZ XY XZ YZ
-119.4014 -70.3523 -83.6926 8.1730 13.7681 9.8382

JOB |

Energies

Energy Value Units
SCF Done: -1180.58766251 Eh
Zero-point correction 0.243948 Eh
Thermal correction to Energy 0.263422 Eh
Thermal correction to Enthalpy 0.264366 Eh
Thermal correction to Gibbs Free Energy 0.194831 Eh
Sum of electronic and zero-point Energies -1180.343714 Eh
Sum of electronic and thermal Energies -1180.324241 Eh
Sum of electronic and thermal Enthalpies -1180.323296 Eh
Sum of electronic and thermal Free Energies -1180.392831 Eh

Spin

S^2

S**2 before annihilation = 2.0099

IR spectrum

Selected frequency :

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.1792 -1.0644 -1.9816 3.1318

Quadrupole moment

XX YY ZZ XY XZ YZ
-119.4014 -70.3523 -83.6926 8.1730 13.7681 9.8382

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