ATOM INFO

Atomic coordinates [Å] (calculation did not converge)

MOLECULAR INFO

Charge / Multiplicity: 0 7

Full point group

Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -4002.85874846 Eh
Zero-point correction 0.485451 Eh
Thermal correction to Energy 0.520239 Eh
Thermal correction to Enthalpy 0.521183 Eh
Thermal correction to Gibbs Free Energy 0.426566 Eh
Sum of electronic and zero-point Energies -4002.373257 Eh
Sum of electronic and thermal Energies -4002.338469 Eh
Sum of electronic and thermal Enthalpies -4002.337525 Eh
Sum of electronic and thermal Free Energies -4002.432142 Eh

Spin

S^2

S**2 before annihilation = 12.1317

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0001 -0.0022 0.6135 0.6135

Quadrupole moment

XX YY ZZ XY XZ YZ
-509.2990 -528.8996 -525.7965 -0.0023 -0.0029 0.0000

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