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: -1445.56859081 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.8028 2.3886 -5.5319 6.0788

Quadrupole moment

XX YY ZZ XY XZ YZ
-126.5529 -151.9541 -149.3187 10.4752 -5.8979 -6.6307

JOB |

Energies

Energy Value Units
SCF Done: -1445.56856553 Eh
Zero-point correction 0.330532 Eh
Thermal correction to Energy 0.354005 Eh
Thermal correction to Enthalpy 0.354949 Eh
Thermal correction to Gibbs Free Energy 0.277630 Eh
Sum of electronic and zero-point Energies -1445.238034 Eh
Sum of electronic and thermal Energies -1445.214561 Eh
Sum of electronic and thermal Enthalpies -1445.213616 Eh
Sum of electronic and thermal Free Energies -1445.290936 Eh

IR spectrum

Selected frequency :

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.4121 2.3451 5.4265 6.0778

Quadrupole moment

XX YY ZZ XY XZ YZ
-129.3030 -150.5319 -148.1313 -12.0851 -6.3619 7.3245

Report data Creative Commons License
This HTML file Creative Commons License