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: -2372.60281645 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0000 0.0000 0.0043 0.0043

Quadrupole moment

XX YY ZZ XY XZ YZ
-243.9171 -212.0023 -236.5528 -67.1558 0.0689 0.0342

JOB |

Energies

Energy Value Units
SCF Done: -2372.60286103 Eh
Zero-point correction 0.367234 Eh
Thermal correction to Energy 0.393937 Eh
Thermal correction to Enthalpy 0.394881 Eh
Thermal correction to Gibbs Free Energy 0.308636 Eh
Sum of electronic and zero-point Energies -2372.235627 Eh
Sum of electronic and thermal Energies -2372.208924 Eh
Sum of electronic and thermal Enthalpies -2372.207980 Eh
Sum of electronic and thermal Free Energies -2372.294225 Eh

IR spectrum

Selected frequency :

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0000 0.0000 0.0043 0.0043

Quadrupole moment

XX YY ZZ XY XZ YZ
-250.0983 -205.8140 -236.5540 -65.3758 -0.0704 -0.0309

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