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: -724.006551480 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.8955 -0.5430 -0.7012 2.0927

Quadrupole moment

XX YY ZZ XY XZ YZ
-73.3338 -83.0190 -80.5245 -14.6965 9.8421 -1.9777

JOB |

Energies

Energy Value Units
SCF Done: -724.006549314 Eh
Zero-point correction 0.247974 Eh
Thermal correction to Energy 0.264606 Eh
Thermal correction to Enthalpy 0.265550 Eh
Thermal correction to Gibbs Free Energy 0.200212 Eh
Sum of electronic and zero-point Energies -723.758575 Eh
Sum of electronic and thermal Energies -723.741944 Eh
Sum of electronic and thermal Enthalpies -723.741000 Eh
Sum of electronic and thermal Free Energies -723.806337 Eh

IR spectrum

Selected frequency :

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.9121 -0.5075 0.6827 2.0928

Quadrupole moment

XX YY ZZ XY XZ YZ
-73.3223 -82.3937 -80.7451 14.6324 9.6410 1.7241

Report data Creative Commons License
This HTML file Creative Commons License