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: -1255.74167028 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.4143 1.2848 3.8726 6.0112

Quadrupole moment

XX YY ZZ XY XZ YZ
-100.2506 -131.0547 -154.2984 13.7550 -0.9715 -1.1193

JOB |

Energies

Energy Value Units
SCF Done: -1255.74162606 Eh
Zero-point correction 0.398421 Eh
Thermal correction to Energy 0.427321 Eh
Thermal correction to Enthalpy 0.428265 Eh
Thermal correction to Gibbs Free Energy 0.331009 Eh
Sum of electronic and zero-point Energies -1255.343205 Eh
Sum of electronic and thermal Energies -1255.314305 Eh
Sum of electronic and thermal Enthalpies -1255.313361 Eh
Sum of electronic and thermal Free Energies -1255.410617 Eh

IR spectrum

Selected frequency :

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.9916 -2.6031 -3.6625 6.0102

Quadrupole moment

XX YY ZZ XY XZ YZ
-96.7108 -136.7765 -155.4825 -5.7799 -0.0722 -3.2758

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