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: -663.889474168 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.6983 -1.7069 -0.4078 1.8887

Quadrupole moment

XX YY ZZ XY XZ YZ
-106.7783 -103.3061 -101.3351 -6.9274 -2.1048 1.8508

JOB |

Energies

Energy Value Units
SCF Done: -663.889500142 Eh
Zero-point correction 0.423329 Eh
Thermal correction to Energy 0.441855 Eh
Thermal correction to Enthalpy 0.442799 Eh
Thermal correction to Gibbs Free Energy 0.377358 Eh
Sum of electronic and zero-point Energies -663.466171 Eh
Sum of electronic and thermal Energies -663.447645 Eh
Sum of electronic and thermal Enthalpies -663.446701 Eh
Sum of electronic and thermal Free Energies -663.512142 Eh

IR spectrum

Selected frequency :

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.7404 1.6876 -0.4133 1.8886

Quadrupole moment

XX YY ZZ XY XZ YZ
-107.1058 -102.9732 -101.3390 -6.8175 2.0857 -1.8751

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