ATOM INFO

Atomic coordinates [Å] (optimized)

MOLECULAR INFO

Charge / Multiplicity: 1 1

Full point group

Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -598.019685478 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.3445 1.5585 0.6072 2.1460

Quadrupole moment

XX YY ZZ XY XZ YZ
-50.0926 -61.2507 -88.8542 0.7370 -6.5461 1.2716

JOB |

Energies

Energy Value Units
SCF Done: -598.019685076 Eh
Zero-point correction 0.285707 Eh
Thermal correction to Energy 0.300031 Eh
Thermal correction to Enthalpy 0.300976 Eh
Thermal correction to Gibbs Free Energy 0.244033 Eh
Sum of electronic and zero-point Energies -597.733978 Eh
Sum of electronic and thermal Energies -597.719654 Eh
Sum of electronic and thermal Enthalpies -597.718709 Eh
Sum of electronic and thermal Free Energies -597.775652 Eh

IR spectrum

Selected frequency :

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.0956 -1.3158 -0.6877 2.5682

Quadrupole moment

XX YY ZZ XY XZ YZ
-49.5430 -61.3291 -88.9097 -0.0512 6.3179 0.4576

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