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: -1598.30126867 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.7747 0.0942 -2.0071 4.2762

Quadrupole moment

XX YY ZZ XY XZ YZ
-116.9452 -95.4227 -100.5074 -6.1721 4.3425 -0.5152

JOB |

Energies

Energy Value Units
SCF Done: -1598.30131710 Eh
Zero-point correction 0.213045 Eh
Thermal correction to Energy 0.228313 Eh
Thermal correction to Enthalpy 0.229258 Eh
Thermal correction to Gibbs Free Energy 0.169075 Eh
Sum of electronic and zero-point Energies -1598.088272 Eh
Sum of electronic and thermal Energies -1598.073004 Eh
Sum of electronic and thermal Enthalpies -1598.072060 Eh
Sum of electronic and thermal Free Energies -1598.132242 Eh

IR spectrum

Selected frequency :

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.9547 0.5185 -1.5394 4.2753

Quadrupole moment

XX YY ZZ XY XZ YZ
-112.9610 -94.5420 -99.5688 -4.5908 -1.0938 0.9397

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