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
Atomic radii UFF
Solvent Dichloromethane
Eps= 8.930000
Eps(inf)= 2.028346

JOB |

Energies

Energy Value Units
SCF Done: -2974.37890471 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-7.7276 -12.2459 -4.2828 15.1003

Quadrupole moment

XX YY ZZ XY XZ YZ
-263.8242 -245.8759 -318.4724 30.3945 11.8362 22.9135

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Energies

Energy Value Units
SCF Done: -2974.37890471 Eh
Zero-point correction 0.983464 Eh
Thermal correction to Energy 1.040483 Eh
Thermal correction to Enthalpy 1.041428 Eh
Thermal correction to Gibbs Free Energy 0.892285 Eh
Sum of electronic and zero-point Energies -2973.395441 Eh
Sum of electronic and thermal Energies -2973.338421 Eh
Sum of electronic and thermal Enthalpies -2973.337477 Eh
Sum of electronic and thermal Free Energies -2973.486620 Eh

IR spectrum

Selected frequency :

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-7.7276 -12.2459 -4.2828 15.1003

Quadrupole moment

XX YY ZZ XY XZ YZ
-263.8240 -245.8759 -318.4724 30.3945 11.8362 22.9135

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