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: -1224.13244834 Eh
Zero-point correction 0.174459 Eh
Thermal correction to Energy 0.190046 Eh
Thermal correction to Enthalpy 0.190990 Eh
Thermal correction to Gibbs Free Energy 0.131390 Eh
Sum of electronic and zero-point Energies -1223.957990 Eh
Sum of electronic and thermal Energies -1223.942403 Eh
Sum of electronic and thermal Enthalpies -1223.941459 Eh
Sum of electronic and thermal Free Energies -1224.001059 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.8014 0.1497 0.0003 0.8153

Quadrupole moment

XX YY ZZ XY XZ YZ
-92.6403 -75.2499 -87.6712 -6.0453 0.0001 -0.0004

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