ATOM INFO

Atomic coordinates [Å] (optimized)

MOLECULAR INFO

Charge / Multiplicity: 1 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: -3263.20650181 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.9761 -2.8157 0.5544 5.7443

Quadrupole moment

XX YY ZZ XY XZ YZ
-280.2638 -342.9849 -352.9560 -4.2013 4.7317 -1.7810

JOB |

Energies

Energy Value Units
SCF Done: -3263.20650181 Eh
Zero-point correction 1.042666 Eh
Thermal correction to Energy 1.104259 Eh
Thermal correction to Enthalpy 1.105203 Eh
Thermal correction to Gibbs Free Energy 0.945748 Eh
Sum of electronic and zero-point Energies -3262.163836 Eh
Sum of electronic and thermal Energies -3262.102243 Eh
Sum of electronic and thermal Enthalpies -3262.101299 Eh
Sum of electronic and thermal Free Energies -3262.260754 Eh

IR spectrum

Selected frequency :

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.9761 -2.8157 0.5544 5.7443

Quadrupole moment

XX YY ZZ XY XZ YZ
-280.2638 -342.9847 -352.9559 -4.2014 4.7318 -1.7810

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