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: -3758.99541755 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.3911 5.1929 -0.9594 5.2953

Quadrupole moment

XX YY ZZ XY XZ YZ
-384.4861 -450.0991 -422.8726 10.5722 -12.3830 18.6493

JOB |

Energies

Energy Value Units
SCF Done: -3758.99541755 Eh
Zero-point correction 1.166489 Eh
Thermal correction to Energy 1.239375 Eh
Thermal correction to Enthalpy 1.240319 Eh
Thermal correction to Gibbs Free Energy 1.053253 Eh
Sum of electronic and zero-point Energies -3757.828929 Eh
Sum of electronic and thermal Energies -3757.756042 Eh
Sum of electronic and thermal Enthalpies -3757.755098 Eh
Sum of electronic and thermal Free Energies -3757.942165 Eh

IR spectrum

Selected frequency :

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.3911 5.1929 -0.9594 5.2953

Quadrupole moment

XX YY ZZ XY XZ YZ
-384.4860 -450.0991 -422.8725 10.5722 -12.3830 18.6493

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