ATOM INFO

Atomic coordinates [Å] (optimized)

MOLECULAR INFO

Charge / Multiplicity: 0 5

Full point group

Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -1782.69298098 Eh

Spin

S^2

S**2 before annihilation = 6.0095

Dipole moment (Debye)

Dipole moment

X Y Z Total
7.4727 0.6248 -0.1133 7.4996

Quadrupole moment

XX YY ZZ XY XZ YZ
-247.8756 -258.2636 -252.7098 -3.8691 1.1484 0.5984

JOB |

Energies

Energy Value Units
SCF Done: -1782.69298098 Eh
Zero-point correction 0.919324 Eh
Thermal correction to Energy 0.964834 Eh
Thermal correction to Enthalpy 0.965778 Eh
Thermal correction to Gibbs Free Energy 0.843200 Eh
Sum of electronic and zero-point Energies -1781.773657 Eh
Sum of electronic and thermal Energies -1781.728147 Eh
Sum of electronic and thermal Enthalpies -1781.727203 Eh
Sum of electronic and thermal Free Energies -1781.849781 Eh

Spin

S^2

S**2 before annihilation = 6.0095

IR spectrum

Selected frequency :

Dipole moment (Debye)

Dipole moment

X Y Z Total
7.4727 0.6248 -0.1133 7.4996

Quadrupole moment

XX YY ZZ XY XZ YZ
-247.8756 -258.2636 -252.7098 -3.8691 1.1484 0.5984

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