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: -919.952831165 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.2977 3.6046 -0.2895 4.2844

Quadrupole moment

XX YY ZZ XY XZ YZ
-93.1561 -109.0841 -126.1048 -11.3769 -3.9621 -2.5674

JOB |

Energies

Energy Value Units
SCF Done: -919.952844032 Eh
Zero-point correction 0.370522 Eh
Thermal correction to Energy 0.393443 Eh
Thermal correction to Enthalpy 0.394387 Eh
Thermal correction to Gibbs Free Energy 0.316137 Eh
Sum of electronic and zero-point Energies -919.582322 Eh
Sum of electronic and thermal Energies -919.559401 Eh
Sum of electronic and thermal Enthalpies -919.558457 Eh
Sum of electronic and thermal Free Energies -919.636707 Eh

IR spectrum

Selected frequency :

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.4846 -3.4123 -0.7316 4.2840

Quadrupole moment

XX YY ZZ XY XZ YZ
-96.6492 -106.9614 -124.8841 -13.0642 6.3891 1.4732

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