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: -2680.36315637 Eh
Zero-point correction 0.808637 Eh
Thermal correction to Energy 0.856978 Eh
Thermal correction to Enthalpy 0.857922 Eh
Thermal correction to Gibbs Free Energy 0.721610 Eh
Sum of electronic and zero-point Energies -2679.554519 Eh
Sum of electronic and thermal Energies -2679.506179 Eh
Sum of electronic and thermal Enthalpies -2679.505235 Eh
Sum of electronic and thermal Free Energies -2679.641546 Eh

IR spectrum

Selected frequency :

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.1137 3.3215 2.4141 4.6182

Quadrupole moment

XX YY ZZ XY XZ YZ
-280.2917 -312.4397 -311.1716 -20.9100 3.3195 7.6578

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