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: -1631.29783098 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.2259 -13.4279 3.2545 14.7719

Quadrupole moment

XX YY ZZ XY XZ YZ
-105.1040 -169.5598 -155.3338 -8.3882 1.8733 12.2279

JOB |

Energies

Energy Value Units
SCF Done: -1631.29783098 Eh
Zero-point correction 0.306953 Eh
Thermal correction to Energy 0.331593 Eh
Thermal correction to Enthalpy 0.332537 Eh
Thermal correction to Gibbs Free Energy 0.248228 Eh
Sum of electronic and zero-point Energies -1630.990878 Eh
Sum of electronic and thermal Energies -1630.966238 Eh
Sum of electronic and thermal Enthalpies -1630.965294 Eh
Sum of electronic and thermal Free Energies -1631.049603 Eh

IR spectrum

Selected frequency :

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.2259 -13.4279 3.2545 14.7719

Quadrupole moment

XX YY ZZ XY XZ YZ
-105.1040 -169.5598 -155.3338 -8.3882 1.8733 12.2279

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