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: -992.983040248 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.6330 -1.3000 -0.0785 3.8593

Quadrupole moment

XX YY ZZ XY XZ YZ
-112.0700 -111.8351 -117.1453 21.7435 -2.9549 -1.0939

JOB |

Energies

Energy Value Units
SCF Done: -992.983026221 Eh
Zero-point correction 0.263168 Eh
Thermal correction to Energy 0.283085 Eh
Thermal correction to Enthalpy 0.284029 Eh
Thermal correction to Gibbs Free Energy 0.211734 Eh
Sum of electronic and zero-point Energies -992.719858 Eh
Sum of electronic and thermal Energies -992.699942 Eh
Sum of electronic and thermal Enthalpies -992.698997 Eh
Sum of electronic and thermal Free Energies -992.771292 Eh

IR spectrum

Selected frequency :

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.5969 -1.3913 0.1446 3.8593

Quadrupole moment

XX YY ZZ XY XZ YZ
-110.3794 -112.7950 -117.3027 -21.6095 -1.2215 0.8290

Report data Creative Commons License
This HTML file Creative Commons License