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: -1326.17669091 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.7636 -0.8424 0.2446 5.8300

Quadrupole moment

XX YY ZZ XY XZ YZ
-206.2944 -141.5867 -141.5241 -3.7656 -0.3019 -0.6153

JOB |

Energies

Energy Value Units
SCF Done: -1326.17666288 Eh
Zero-point correction 0.442134 Eh
Thermal correction to Energy 0.468260 Eh
Thermal correction to Enthalpy 0.469204 Eh
Thermal correction to Gibbs Free Energy 0.381125 Eh
Sum of electronic and zero-point Energies -1325.734529 Eh
Sum of electronic and thermal Energies -1325.708403 Eh
Sum of electronic and thermal Enthalpies -1325.707459 Eh
Sum of electronic and thermal Free Energies -1325.795538 Eh

IR spectrum

Selected frequency :

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.7707 -0.8300 0.0332 5.8302

Quadrupole moment

XX YY ZZ XY XZ YZ
-204.6714 -141.3042 -141.7228 -4.6982 -0.0425 -0.5869

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