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: -330.712208818 Eh
Zero-point correction 0.053248 Eh
Thermal correction to Energy 0.059568 Eh
Thermal correction to Enthalpy 0.060513 Eh
Thermal correction to Gibbs Free Energy 0.023898 Eh
Sum of electronic and zero-point Energies -330.658961 Eh
Sum of electronic and thermal Energies -330.652640 Eh
Sum of electronic and thermal Enthalpies -330.651696 Eh
Sum of electronic and thermal Free Energies -330.688311 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.2314 3.0756 5.4773 7.0641

Quadrupole moment

XX YY ZZ XY XZ YZ
-30.1182 -30.3869 -24.7953 2.7073 4.8205 4.5871

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