ATOM INFO

Atomic coordinates [Å] (optimized)

MOLECULAR INFO

Charge / Multiplicity: 0 1

Full point group

Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -2571.77153385 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.8325 1.6457 2.4186 4.8214

Quadrupole moment

XX YY ZZ XY XZ YZ
-187.9245 -209.0109 -198.4404 -26.1425 18.5006 5.4278

JOB |

Energies

Energy Value Units
SCF Done: -2571.77136523 Eh
Zero-point correction 0.309074 Eh
Thermal correction to Energy 0.341123 Eh
Thermal correction to Enthalpy 0.342067 Eh
Thermal correction to Gibbs Free Energy 0.244997 Eh
Sum of electronic and zero-point Energies -2571.462292 Eh
Sum of electronic and thermal Energies -2571.430242 Eh
Sum of electronic and thermal Enthalpies -2571.429298 Eh
Sum of electronic and thermal Free Energies -2571.526369 Eh

IR spectrum

Selected frequency :

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.8006 1.5555 -2.5257 4.8211

Quadrupole moment

XX YY ZZ XY XZ YZ
-191.3833 -207.7260 -198.1312 28.3408 17.7733 -4.7465

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