ATOM INFO

Atomic coordinates [Å] (optimized)

MOLECULAR INFO

Charge / Multiplicity: 2 4

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: -1362.20939174 Eh
Zero-point correction 0.436797 Eh
Thermal correction to Energy 0.461283 Eh
Thermal correction to Enthalpy 0.462227 Eh
Thermal correction to Gibbs Free Energy 0.382253 Eh
Sum of electronic and zero-point Energies -1361.772595 Eh
Sum of electronic and thermal Energies -1361.748109 Eh
Sum of electronic and thermal Enthalpies -1361.747165 Eh
Sum of electronic and thermal Free Energies -1361.827139 Eh

Spin

S^2

S**2 before annihilation = 3.8074

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
12.1901 0.8012 -1.1836 12.2736

Quadrupole moment

XX YY ZZ XY XZ YZ
-153.9235 -87.7178 -101.1094 -3.8714 2.1414 -3.6981

JOB |

Energies

Energy Value Units
SCF Done: -1362.20939174 Eh
Zero-point correction 0.436797 Eh
Thermal correction to Energy 0.461283 Eh
Thermal correction to Enthalpy 0.462227 Eh
Thermal correction to Gibbs Free Energy 0.382253 Eh
Sum of electronic and zero-point Energies -1361.772595 Eh
Sum of electronic and thermal Energies -1361.748109 Eh
Sum of electronic and thermal Enthalpies -1361.747165 Eh
Sum of electronic and thermal Free Energies -1361.827139 Eh

Spin

S^2

S**2 before annihilation = 3.8074

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
12.1901 0.8012 -1.1836 12.2736

Quadrupole moment

XX YY ZZ XY XZ YZ
-153.9235 -87.7178 -101.1094 -3.8714 2.1414 -3.6981

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