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: -1321.31499153 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.6374 -0.7814 1.5158 4.9410

Quadrupole moment

XX YY ZZ XY XZ YZ
-112.5098 -134.2030 -144.4972 0.7430 -4.0211 6.0074

JOB |

Energies

Energy Value Units
SCF Done: -1321.31496392 Eh
Zero-point correction 0.424004 Eh
Thermal correction to Energy 0.450331 Eh
Thermal correction to Enthalpy 0.451276 Eh
Thermal correction to Gibbs Free Energy 0.361930 Eh
Sum of electronic and zero-point Energies -1320.890960 Eh
Sum of electronic and thermal Energies -1320.864633 Eh
Sum of electronic and thermal Enthalpies -1320.863688 Eh
Sum of electronic and thermal Free Energies -1320.953034 Eh

IR spectrum

Selected frequency :

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.6600 -0.1005 1.6392 4.9410

Quadrupole moment

XX YY ZZ XY XZ YZ
-110.0927 -131.5556 -146.6868 0.9337 -3.3989 1.2109

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