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: -1532.44985917 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-13.2688 2.1361 -0.2869 13.4427

Quadrupole moment

XX YY ZZ XY XZ YZ
-70.5565 -123.7982 -130.5614 6.5074 -5.4985 16.1118

JOB |

Energies

Energy Value Units
SCF Done: -1532.44984606 Eh
Zero-point correction 0.256354 Eh
Thermal correction to Energy 0.280700 Eh
Thermal correction to Enthalpy 0.281645 Eh
Thermal correction to Gibbs Free Energy 0.199649 Eh
Sum of electronic and zero-point Energies -1532.193492 Eh
Sum of electronic and thermal Energies -1532.169146 Eh
Sum of electronic and thermal Enthalpies -1532.168202 Eh
Sum of electronic and thermal Free Energies -1532.250197 Eh

IR spectrum

Selected frequency :

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-14.4290 -1.9616 1.4426 14.6331

Quadrupole moment

XX YY ZZ XY XZ YZ
-64.3708 -110.7401 -142.8463 0.1403 9.4406 0.5445

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