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 UFF
Solvent Acetonitrile
Eps= 35.688000
Eps(inf)= 1.806874

JOB |

Energies

Energy Value Units
SCF Done: -1011.46459979 Eh

Spin

S^2

S**2 before annihilation = 2.0058

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.4042 0.0913 -0.1806 5.4080

Quadrupole moment

XX YY ZZ XY XZ YZ
-89.6457 -63.3321 -145.4225 -0.3227 -7.3585 0.0712

JOB |

Energies

Energy Value Units
SCF Done: -1011.46459979 Eh
Zero-point correction 0.296626 Eh
Thermal correction to Energy 0.316941 Eh
Thermal correction to Enthalpy 0.317885 Eh
Thermal correction to Gibbs Free Energy 0.246661 Eh
Sum of electronic and zero-point Energies -1011.167974 Eh
Sum of electronic and thermal Energies -1011.147659 Eh
Sum of electronic and thermal Enthalpies -1011.146715 Eh
Sum of electronic and thermal Free Energies -1011.217939 Eh

Spin

S^2

S**2 before annihilation = 2.0058

IR spectrum

Selected frequency :

Dipole moment (Debye)

Dipole moment

X Y Z Total
-9.0105 0.7862 -0.1447 9.0459

Quadrupole moment

XX YY ZZ XY XZ YZ
-76.7767 -71.1481 -148.8015 -1.1539 -14.7028 0.3674

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