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: -693.072957862 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.8867 2.1794 -0.0503 2.3534

Quadrupole moment

XX YY ZZ XY XZ YZ
-67.5668 -95.7145 -90.9149 2.1788 -0.2977 0.8988

JOB |

Energies

Energy Value Units
SCF Done: -693.072918534 Eh
Zero-point correction 0.290740 Eh
Thermal correction to Energy 0.308808 Eh
Thermal correction to Enthalpy 0.309752 Eh
Thermal correction to Gibbs Free Energy 0.241273 Eh
Sum of electronic and zero-point Energies -692.782178 Eh
Sum of electronic and thermal Energies -692.764110 Eh
Sum of electronic and thermal Enthalpies -692.763166 Eh
Sum of electronic and thermal Free Energies -692.831645 Eh

IR spectrum

Selected frequency :

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.8711 2.0470 0.7680 2.3535

Quadrupole moment

XX YY ZZ XY XZ YZ
-67.5842 -90.7516 -91.8548 -3.1200 -0.7462 -1.2587

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