ATOM INFO

Atomic coordinates [Å] (optimized)

MOLECULAR INFO

Charge / Multiplicity: 0 1

Full point group

Full point group C1 NOp 1

Polarizable Continuum Model (PCM)

Model: PCM (using non-symmetric T matrix)
Atomic radii UFF
Solvent Dichloromethane
Eps= 8.930000
Eps(inf)= 2.028346

JOB |

Energies

Energy Value Units
SCF Done: -3758.99052840 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.6381 3.7567 0.5395 3.8486

Quadrupole moment

XX YY ZZ XY XZ YZ
-397.3208 -408.5832 -437.4599 26.9082 17.1181 -9.8311

JOB |

Energies

Energy Value Units
SCF Done: -3758.99052840 Eh
Zero-point correction 1.166867 Eh
Thermal correction to Energy 1.239476 Eh
Thermal correction to Enthalpy 1.240420 Eh
Thermal correction to Gibbs Free Energy 1.054169 Eh
Sum of electronic and zero-point Energies -3757.823662 Eh
Sum of electronic and thermal Energies -3757.751052 Eh
Sum of electronic and thermal Enthalpies -3757.750108 Eh
Sum of electronic and thermal Free Energies -3757.936360 Eh

IR spectrum

Selected frequency :

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.6381 3.7568 0.5395 3.8486

Quadrupole moment

XX YY ZZ XY XZ YZ
-397.3203 -408.5831 -437.4599 26.9082 17.1181 -9.8313

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