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: -1127.52340878 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.9116 2.1619 0.4090 2.9147

Quadrupole moment

XX YY ZZ XY XZ YZ
-122.9281 -137.6037 -153.7285 -1.7095 -2.1971 -7.2707

JOB |

Energies

Energy Value Units
SCF Done: -1127.52333073 Eh
Zero-point correction 0.330565 Eh
Thermal correction to Energy 0.352116 Eh
Thermal correction to Enthalpy 0.353060 Eh
Thermal correction to Gibbs Free Energy 0.277332 Eh
Sum of electronic and zero-point Energies -1127.192766 Eh
Sum of electronic and thermal Energies -1127.171215 Eh
Sum of electronic and thermal Enthalpies -1127.170271 Eh
Sum of electronic and thermal Free Energies -1127.245999 Eh

IR spectrum

Selected frequency :

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.6912 2.3177 0.5164 2.9152

Quadrupole moment

XX YY ZZ XY XZ YZ
-122.8530 -136.4805 -154.5425 -0.0497 -1.9494 -6.7272

Report data Creative Commons License
This HTML file Creative Commons License