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: -1095.39187351 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.9420 -0.6087 -0.2724 3.0166

Quadrupole moment

XX YY ZZ XY XZ YZ
-142.7144 -144.7634 -144.3338 1.1435 0.9995 4.1091

JOB |

Energies

Energy Value Units
SCF Done: -1095.39183798 Eh
Zero-point correction 0.433666 Eh
Thermal correction to Energy 0.459386 Eh
Thermal correction to Enthalpy 0.460330 Eh
Thermal correction to Gibbs Free Energy 0.373204 Eh
Sum of electronic and zero-point Energies -1094.958172 Eh
Sum of electronic and thermal Energies -1094.932452 Eh
Sum of electronic and thermal Enthalpies -1094.931507 Eh
Sum of electronic and thermal Free Energies -1095.018634 Eh

IR spectrum

Selected frequency :

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.8500 0.9934 -0.0755 3.0191

Quadrupole moment

XX YY ZZ XY XZ YZ
-144.1499 -142.3526 -146.6895 0.7780 -0.0938 -3.5186

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