ATOM INFO

Atomic coordinates [Å] (optimized)

MOLECULAR INFO

Charge / Multiplicity: 0 1

Full point group

Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -1634.56122226 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.2657 -2.0382 -2.0670 3.6824

Quadrupole moment

XX YY ZZ XY XZ YZ
-93.8957 -145.2838 -145.3836 1.7679 1.2890 3.5386

JOB |

Energies

Energy Value Units
SCF Done: -1634.56118709 Eh
Zero-point correction 0.244816 Eh
Thermal correction to Energy 0.263831 Eh
Thermal correction to Enthalpy 0.264775 Eh
Thermal correction to Gibbs Free Energy 0.194103 Eh
Sum of electronic and zero-point Energies -1634.316371 Eh
Sum of electronic and thermal Energies -1634.297357 Eh
Sum of electronic and thermal Enthalpies -1634.296412 Eh
Sum of electronic and thermal Free Energies -1634.367084 Eh

IR spectrum

Selected frequency :

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.2967 -2.8779 -0.0038 3.6820

Quadrupole moment

XX YY ZZ XY XZ YZ
-94.0772 -139.8660 -148.8730 2.0157 -0.0131 0.1157

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