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: -1115.68807239 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.7206 -0.5661 1.3423 2.2544

Quadrupole moment

XX YY ZZ XY XZ YZ
-128.1521 -156.8744 -158.5461 14.8226 3.0616 2.1054

JOB |

Energies

Energy Value Units
SCF Done: -1115.68785471 Eh
Zero-point correction 0.488135 Eh
Thermal correction to Energy 0.511068 Eh
Thermal correction to Enthalpy 0.512012 Eh
Thermal correction to Gibbs Free Energy 0.437254 Eh
Sum of electronic and zero-point Energies -1115.199720 Eh
Sum of electronic and thermal Energies -1115.176787 Eh
Sum of electronic and thermal Enthalpies -1115.175843 Eh
Sum of electronic and thermal Free Energies -1115.250601 Eh

IR spectrum

Selected frequency :

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.7173 0.6621 -1.3001 2.2534

Quadrupole moment

XX YY ZZ XY XZ YZ
-128.0946 -157.2694 -158.2300 -14.4750 -4.0592 2.2379

Report data Creative Commons License
This HTML file Creative Commons License