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: -953.964319422 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.9680 3.7274 -0.0006 3.8511

Quadrupole moment

XX YY ZZ XY XZ YZ
-98.2033 -134.5384 -132.1360 10.6722 -0.0041 0.0032

JOB |

Energies

Energy Value Units
SCF Done: -953.964326437 Eh
Zero-point correction 0.282124 Eh
Thermal correction to Energy 0.299159 Eh
Thermal correction to Enthalpy 0.300103 Eh
Thermal correction to Gibbs Free Energy 0.234983 Eh
Sum of electronic and zero-point Energies -953.682202 Eh
Sum of electronic and thermal Energies -953.665168 Eh
Sum of electronic and thermal Enthalpies -953.664224 Eh
Sum of electronic and thermal Free Energies -953.729343 Eh

IR spectrum

Selected frequency :

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.9346 -3.7359 0.0006 3.8511

Quadrupole moment

XX YY ZZ XY XZ YZ
-98.0015 -135.0494 -132.1362 -10.3588 0.0041 0.0033

Report data Creative Commons License
This HTML file Creative Commons License