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: -1259.93673831 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.6831 3.7842 -7.0635 8.0423

Quadrupole moment

XX YY ZZ XY XZ YZ
-103.1349 -124.3209 -141.9609 2.1166 -2.9960 5.3013

JOB |

Energies

Energy Value Units
SCF Done: -1259.93673831 Eh
Zero-point correction 0.368925 Eh
Thermal correction to Energy 0.390967 Eh
Thermal correction to Enthalpy 0.391911 Eh
Thermal correction to Gibbs Free Energy 0.317579 Eh
Sum of electronic and zero-point Energies -1259.567813 Eh
Sum of electronic and thermal Energies -1259.545771 Eh
Sum of electronic and thermal Enthalpies -1259.544827 Eh
Sum of electronic and thermal Free Energies -1259.619160 Eh

IR spectrum

Selected frequency :

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.6831 3.7842 -7.0635 8.0423

Quadrupole moment

XX YY ZZ XY XZ YZ
-103.1349 -124.3209 -141.9609 2.1166 -2.9960 5.3013

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