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: -474.582194743 Eh
Zero-point correction 0.017205 Eh
Thermal correction to Energy 0.020605 Eh
Thermal correction to Enthalpy 0.021549 Eh
Thermal correction to Gibbs Free Energy -0.006848 Eh
Sum of electronic and zero-point Energies -474.564990 Eh
Sum of electronic and thermal Energies -474.561590 Eh
Sum of electronic and thermal Enthalpies -474.560646 Eh
Sum of electronic and thermal Free Energies -474.589043 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0371 0.8739 1.5557 1.7848

Quadrupole moment

XX YY ZZ XY XZ YZ
-17.8445 -18.4131 -19.9732 -1.0352 2.6382 0.0657

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