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: -403.967905872 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0332 1.3429 -0.9733 1.6589

Quadrupole moment

XX YY ZZ XY XZ YZ
-62.5722 -52.5586 -53.3861 4.9550 0.5905 -1.0947

JOB |

Energies

Energy Value Units
SCF Done: -403.967898744 Eh
Zero-point correction 0.194725 Eh
Thermal correction to Energy 0.202559 Eh
Thermal correction to Enthalpy 0.203503 Eh
Thermal correction to Gibbs Free Energy 0.162958 Eh
Sum of electronic and zero-point Energies -403.773173 Eh
Sum of electronic and thermal Energies -403.765340 Eh
Sum of electronic and thermal Enthalpies -403.764395 Eh
Sum of electronic and thermal Free Energies -403.804941 Eh

IR spectrum

Selected frequency :

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0591 1.3491 -0.9636 1.6589

Quadrupole moment

XX YY ZZ XY XZ YZ
-62.4979 -52.6616 -53.4426 4.9962 0.5368 -0.9785

Report data Creative Commons License
This HTML file Creative Commons License