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: -1256.21637279 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.0633 -1.5276 -0.0213 1.8614

Quadrupole moment

XX YY ZZ XY XZ YZ
-103.5494 -86.7844 -93.1267 -3.4128 -2.1520 -1.1171

JOB |

Energies

Energy Value Units
SCF Done: -1256.21637524 Eh
Zero-point correction 0.212919 Eh
Thermal correction to Energy 0.227848 Eh
Thermal correction to Enthalpy 0.228793 Eh
Thermal correction to Gibbs Free Energy 0.171662 Eh
Sum of electronic and zero-point Energies -1256.003457 Eh
Sum of electronic and thermal Energies -1255.988527 Eh
Sum of electronic and thermal Enthalpies -1255.987583 Eh
Sum of electronic and thermal Free Energies -1256.044713 Eh

IR spectrum

Selected frequency :

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.0881 1.5061 -0.1159 1.8616

Quadrupole moment

XX YY ZZ XY XZ YZ
-103.5325 -85.8012 -92.9709 -4.1758 1.6571 0.7749

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