ATOM INFO

Atomic coordinates [Å] (optimized)

MOLECULAR INFO

Charge / Multiplicity: 0 3

Full point group

Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -2785.24870535 Eh

Spin

S^2

S**2 before annihilation = 2.1354

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.2146 -0.7478 0.4179 4.3008

Quadrupole moment

XX YY ZZ XY XZ YZ
-373.9999 -398.9708 -400.0849 3.9930 -1.3312 0.1017

JOB |

Energies

Energy Value Units
SCF Done: -2785.24870535 Eh
Zero-point correction 0.518828 Eh
Thermal correction to Energy 0.546946 Eh
Thermal correction to Enthalpy 0.547890 Eh
Thermal correction to Gibbs Free Energy 0.468621 Eh
Sum of electronic and zero-point Energies -2784.729877 Eh
Sum of electronic and thermal Energies -2784.701760 Eh
Sum of electronic and thermal Enthalpies -2784.700816 Eh
Sum of electronic and thermal Free Energies -2784.780085 Eh

Spin

S^2

S**2 before annihilation = 2.1354

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.2146 -0.7479 0.4179 4.3008

Quadrupole moment

XX YY ZZ XY XZ YZ
-373.9999 -398.9707 -400.0849 3.9928 -1.3312 0.1018

Report data Creative Commons License
This HTML file Creative Commons License