ATOM INFO

Atomic coordinates [Å]

MOLECULAR INFO

Charge / Multiplicity: 1 1

Full point group

Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -708.755801184 Eh
Zero-point correction 0.099311 Eh
Thermal correction to Energy 0.108414 Eh
Thermal correction to Enthalpy 0.109358 Eh
Thermal correction to Gibbs Free Energy 0.060817 Eh
Sum of electronic and zero-point Energies -708.656490 Eh
Sum of electronic and thermal Energies -708.647388 Eh
Sum of electronic and thermal Enthalpies -708.646443 Eh
Sum of electronic and thermal Free Energies -708.694984 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.9100 0.0039 -0.0005 2.9100

Quadrupole moment

XX YY ZZ XY XZ YZ
-15.5626 -55.2601 -65.5132 0.0113 -0.0004 -0.0007

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