ATOM INFO

Atomic coordinates [Å] (optimized)

MOLECULAR INFO

Charge / Multiplicity: 1 1

Full point group

Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -1089.29493995 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.5638 1.2468 -0.4345 3.8005

Quadrupole moment

XX YY ZZ XY XZ YZ
-116.0335 -109.9822 -117.8073 10.8518 -4.3995 14.3558

JOB |

Energies

Energy Value Units
SCF Done: -1089.29492708 Eh
Zero-point correction 0.388508 Eh
Thermal correction to Energy 0.412205 Eh
Thermal correction to Enthalpy 0.413149 Eh
Thermal correction to Gibbs Free Energy 0.331640 Eh
Sum of electronic and zero-point Energies -1088.906419 Eh
Sum of electronic and thermal Energies -1088.882722 Eh
Sum of electronic and thermal Enthalpies -1088.881778 Eh
Sum of electronic and thermal Free Energies -1088.963287 Eh

IR spectrum

Selected frequency :

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.4462 -1.9206 -0.2192 3.1178

Quadrupole moment

XX YY ZZ XY XZ YZ
-97.2584 -114.4310 -133.1172 1.2513 4.0328 4.9671

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