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: -589.639075789 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.4310 -0.6816 -1.2640 2.8234

Quadrupole moment

XX YY ZZ XY XZ YZ
-56.6425 -85.7961 -71.4485 -0.8175 -0.6006 -1.9986

JOB |

Energies

Energy Value Units
SCF Done: -589.639091284 Eh
Zero-point correction 0.224715 Eh
Thermal correction to Energy 0.239331 Eh
Thermal correction to Enthalpy 0.240276 Eh
Thermal correction to Gibbs Free Energy 0.182424 Eh
Sum of electronic and zero-point Energies -589.414376 Eh
Sum of electronic and thermal Energies -589.399760 Eh
Sum of electronic and thermal Enthalpies -589.398816 Eh
Sum of electronic and thermal Free Energies -589.456668 Eh

IR spectrum

Selected frequency :

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.4304 -0.6023 1.3052 2.8237

Quadrupole moment

XX YY ZZ XY XZ YZ
-56.4258 -85.3460 -71.9761 0.3394 -0.7270 3.2371

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