ATOM INFO

Atomic coordinates [Å] (optimized)

MOLECULAR INFO

Charge / Multiplicity: 2 2

Polarizable Continuum Model (PCM)

Model: PCM (using non-symmetric T matrix)
Atomic radii SMD-Coulomb.
Solvent Acetonitrile
Eps= 35.688000
Eps(inf)= 1.806874

JOB |

Energies

Energy Value Units
SCF Done: -1362.20097450 Eh
Zero-point correction 0.436695 Eh
Thermal correction to Energy 0.461160 Eh
Thermal correction to Enthalpy 0.462104 Eh
Thermal correction to Gibbs Free Energy 0.382621 Eh
Sum of electronic and zero-point Energies -1361.764279 Eh
Sum of electronic and thermal Energies -1361.739815 Eh
Sum of electronic and thermal Enthalpies -1361.738871 Eh
Sum of electronic and thermal Free Energies -1361.818353 Eh

Spin

S^2

S**2 before annihilation = 1.6572

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.9126 0.7015 -1.0106 5.0643

Quadrupole moment

XX YY ZZ XY XZ YZ
-90.1555 -157.4712 -103.1510 13.1874 5.1900 -1.0007

JOB |

Energies

Energy Value Units
SCF Done: -1362.20097450 Eh
Zero-point correction 0.436695 Eh
Thermal correction to Energy 0.461160 Eh
Thermal correction to Enthalpy 0.462104 Eh
Thermal correction to Gibbs Free Energy 0.382621 Eh
Sum of electronic and zero-point Energies -1361.764279 Eh
Sum of electronic and thermal Energies -1361.739815 Eh
Sum of electronic and thermal Enthalpies -1361.738871 Eh
Sum of electronic and thermal Free Energies -1361.818353 Eh

Spin

S^2

S**2 before annihilation = 1.6572

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.9126 0.7015 -1.0106 5.0643

Quadrupole moment

XX YY ZZ XY XZ YZ
-90.1555 -157.4712 -103.1510 13.1874 5.1900 -1.0007

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