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: -942.010492335 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.5290 4.4708 -0.0010 4.7250

Quadrupole moment

XX YY ZZ XY XZ YZ
-46.8966 -49.4816 -54.8365 9.2028 -0.0016 -0.0024

JOB |

Energies

Energy Value Units
SCF Done: -942.010492335 Eh
Zero-point correction 0.051404 Eh
Thermal correction to Energy 0.059476 Eh
Thermal correction to Enthalpy 0.060421 Eh
Thermal correction to Gibbs Free Energy 0.018312 Eh
Sum of electronic and zero-point Energies -941.959089 Eh
Sum of electronic and thermal Energies -941.951016 Eh
Sum of electronic and thermal Enthalpies -941.950072 Eh
Sum of electronic and thermal Free Energies -941.992181 Eh

IR spectrum

Selected frequency :

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.5290 4.4708 -0.0010 4.7250

Quadrupole moment

XX YY ZZ XY XZ YZ
-46.8966 -49.4816 -54.8365 9.2028 -0.0016 -0.0024

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