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: -2974.37653251 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.8601 11.1577 -6.6063 12.9953

Quadrupole moment

XX YY ZZ XY XZ YZ
-274.1474 -262.8342 -303.7276 -9.0822 3.2010 -34.2145

JOB |

Energies

Energy Value Units
SCF Done: -2974.37653251 Eh
Zero-point correction 0.982219 Eh
Thermal correction to Energy 1.039765 Eh
Thermal correction to Enthalpy 1.040709 Eh
Thermal correction to Gibbs Free Energy 0.888031 Eh
Sum of electronic and zero-point Energies -2973.394313 Eh
Sum of electronic and thermal Energies -2973.336768 Eh
Sum of electronic and thermal Enthalpies -2973.335823 Eh
Sum of electronic and thermal Free Energies -2973.488501 Eh

IR spectrum

Selected frequency :

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.8601 11.1577 -6.6063 12.9953

Quadrupole moment

XX YY ZZ XY XZ YZ
-274.1474 -262.8342 -303.7276 -9.0822 3.2010 -34.2145

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