ATOM INFO

Atomic coordinates [Å] (optimized)

MOLECULAR INFO

Charge / Multiplicity: 0 2

Polarizable Continuum Model (PCM)

Model: PCM (using non-symmetric T matrix)
Atomic radii UFF
Solvent TetraHydroFuran
Eps= 7.425700
Eps(inf)= 1.974025

JOB |

Energies

Energy Value Units
SCF Done: -3621.69453082 Eh

Spin

S^2

S**2 before annihilation = 0.7525

Dipole moment (Debye)

Dipole moment

X Y Z Total
-12.5041 1.7424 -0.2844 12.6281

Quadrupole moment

XX YY ZZ XY XZ YZ
-66.4072 -93.8386 -101.2393 4.6562 1.0099 -7.0308

JOB |

Energies

Energy Value Units
SCF Done: -3621.69453082 Eh
Zero-point correction 0.229399 Eh
Thermal correction to Energy 0.248542 Eh
Thermal correction to Enthalpy 0.249486 Eh
Thermal correction to Gibbs Free Energy 0.178598 Eh
Sum of electronic and zero-point Energies -3621.465132 Eh
Sum of electronic and thermal Energies -3621.445989 Eh
Sum of electronic and thermal Enthalpies -3621.445045 Eh
Sum of electronic and thermal Free Energies -3621.515933 Eh

Spin

S^2

S**2 before annihilation = 0.7525

IR spectrum

Selected frequency :

Dipole moment (Debye)

Dipole moment

X Y Z Total
-12.5041 1.7424 -0.2844 12.6281

Quadrupole moment

XX YY ZZ XY XZ YZ
-66.4072 -93.8387 -101.2393 4.6562 1.0099 -7.0308

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