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: -449.994857733 Eh
Zero-point correction 0.091595 Eh
Thermal correction to Energy 0.100249 Eh
Thermal correction to Enthalpy 0.101194 Eh
Thermal correction to Gibbs Free Energy 0.056205 Eh
Sum of electronic and zero-point Energies -449.903262 Eh
Sum of electronic and thermal Energies -449.894608 Eh
Sum of electronic and thermal Enthalpies -449.893664 Eh
Sum of electronic and thermal Free Energies -449.938653 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
10.6595 0.0013 0.0031 10.6595

Quadrupole moment

XX YY ZZ XY XZ YZ
-56.5444 -51.0212 -65.9211 -0.0052 -0.0047 -0.0001

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