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: -3768.23260862 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.0234 -0.9157 1.1138 5.2262

Quadrupole moment

XX YY ZZ XY XZ YZ
-383.9248 -399.8106 -400.3231 3.8869 16.5615 -7.9743

JOB |

Energies

Energy Value Units
SCF Done: -3768.23260862 Eh
Zero-point correction 0.072456 Eh
Thermal correction to Energy 0.102611 Eh
Thermal correction to Enthalpy 0.103555 Eh
Thermal correction to Gibbs Free Energy 0.003026 Eh
Sum of electronic and zero-point Energies -3768.160153 Eh
Sum of electronic and thermal Energies -3768.129997 Eh
Sum of electronic and thermal Enthalpies -3768.129053 Eh
Sum of electronic and thermal Free Energies -3768.229582 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.0234 -0.9157 1.1138 5.2262

Quadrupole moment

XX YY ZZ XY XZ YZ
-383.9248 -399.8106 -400.3231 3.8869 16.5615 -7.9743

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