ATOM INFO

Atomic coordinates [Å]

MOLECULAR INFO

Charge / Multiplicity: 0 1

Full point group

Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -4849.42857097 Eh
Zero-point correction 0.369499 Eh
Thermal correction to Energy 0.445030 Eh
Thermal correction to Enthalpy 0.445975 Eh
Thermal correction to Gibbs Free Energy 0.267062 Eh
Sum of electronic and zero-point Energies -4849.059072 Eh
Sum of electronic and thermal Energies -4848.983541 Eh
Sum of electronic and thermal Enthalpies -4848.982596 Eh
Sum of electronic and thermal Free Energies -4849.161509 Eh

IR spectrum

Selected frequency :

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
12.4409 -0.1478 0.4204 12.4488

Quadrupole moment

XX YY ZZ XY XZ YZ
-519.1064 -575.9205 -600.5176 6.0849 -2.1217 0.8499

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