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: -4508.74256830 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.7494 7.8293 -1.3147 9.2511

Quadrupole moment

XX YY ZZ XY XZ YZ
-547.1608 -449.1248 -476.4059 2.9926 4.5113 -7.3826

JOB |

Energies

Energy Value Units
SCF Done: -4508.74256830 Eh
Zero-point correction 0.206677 Eh
Thermal correction to Energy 0.247172 Eh
Thermal correction to Enthalpy 0.248116 Eh
Thermal correction to Gibbs Free Energy 0.124664 Eh
Sum of electronic and zero-point Energies -4508.535891 Eh
Sum of electronic and thermal Energies -4508.495396 Eh
Sum of electronic and thermal Enthalpies -4508.494452 Eh
Sum of electronic and thermal Free Energies -4508.617904 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.7494 7.8293 -1.3147 9.2511

Quadrupole moment

XX YY ZZ XY XZ YZ
-547.1608 -449.1248 -476.4059 2.9926 4.5113 -7.3826

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