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: -1314.15204776 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.3441 -6.1559 -0.1730 6.1680

Quadrupole moment

XX YY ZZ XY XZ YZ
-121.4193 -152.4738 -183.0532 -45.5524 -1.1365 0.9944

JOB |

Energies

Energy Value Units
SCF Done: -1314.15204945 Eh
Zero-point correction 0.372237 Eh
Thermal correction to Energy 0.398722 Eh
Thermal correction to Enthalpy 0.399666 Eh
Thermal correction to Gibbs Free Energy 0.310433 Eh
Sum of electronic and zero-point Energies -1313.779813 Eh
Sum of electronic and thermal Energies -1313.753328 Eh
Sum of electronic and thermal Enthalpies -1313.752383 Eh
Sum of electronic and thermal Free Energies -1313.841617 Eh

IR spectrum

Selected frequency :

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.4095 6.1542 0.0309 6.1679

Quadrupole moment

XX YY ZZ XY XZ YZ
-120.6253 -154.0597 -183.0859 -43.9267 -0.3733 -0.0441

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