ATOM INFO

Atomic coordinates [Å] (calculation did not converge)

MOLECULAR INFO

Charge / Multiplicity: 1 6

Frozen section

Full point group

Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -1597.13768679 Eh

Spin

S^2

S**2 before annihilation = 8.7690

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.2701 0.0017 0.0388 4.2703

Quadrupole moment

XX YY ZZ XY XZ YZ
-48.1459 -63.7308 -71.5599 -0.0037 5.3437 0.0054

JOB |

Energies

Energy Value Units
SCF Done: -1597.13768679 Eh
Zero-point correction 0.069813 Eh
Thermal correction to Energy 0.079096 Eh
Thermal correction to Enthalpy 0.080040 Eh
Thermal correction to Gibbs Free Energy 0.029360 Eh
Sum of electronic and zero-point Energies -1597.067874 Eh
Sum of electronic and thermal Energies -1597.058591 Eh
Sum of electronic and thermal Enthalpies -1597.057647 Eh
Sum of electronic and thermal Free Energies -1597.108327 Eh

Spin

S^2

S**2 before annihilation = 8.7690

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.2701 0.0017 0.0388 4.2703

Quadrupole moment

XX YY ZZ XY XZ YZ
-48.1459 -63.7308 -71.5599 -0.0037 5.3437 0.0054

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