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: -563.825713077 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0126 -2.6298 -0.1900 2.6367

Quadrupole moment

XX YY ZZ XY XZ YZ
-90.7441 -65.3748 -68.8151 -0.0029 3.2000 0.2021

JOB |

Energies

Energy Value Units
SCF Done: -563.825697537 Eh
Zero-point correction 0.128200 Eh
Thermal correction to Energy 0.137444 Eh
Thermal correction to Enthalpy 0.138389 Eh
Thermal correction to Gibbs Free Energy 0.092676 Eh
Sum of electronic and zero-point Energies -563.697498 Eh
Sum of electronic and thermal Energies -563.688253 Eh
Sum of electronic and thermal Enthalpies -563.687309 Eh
Sum of electronic and thermal Free Energies -563.733022 Eh

IR spectrum

Selected frequency :

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0108 -2.6367 0.0075 2.6367

Quadrupole moment

XX YY ZZ XY XZ YZ
-90.8305 -65.3453 -68.7426 -0.0002 2.8911 -0.0021

Report data Creative Commons License
This HTML file Creative Commons License