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: -965.601870310 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.9525 2.3382 0.0018 6.3953

Quadrupole moment

XX YY ZZ XY XZ YZ
-86.2569 -80.4445 -82.5169 6.5437 0.0031 -0.0004

JOB |

Energies

Energy Value Units
SCF Done: -965.601869783 Eh
Zero-point correction 0.128498 Eh
Thermal correction to Energy 0.139614 Eh
Thermal correction to Enthalpy 0.140558 Eh
Thermal correction to Gibbs Free Energy 0.090488 Eh
Sum of electronic and zero-point Energies -965.473372 Eh
Sum of electronic and thermal Energies -965.462256 Eh
Sum of electronic and thermal Enthalpies -965.461312 Eh
Sum of electronic and thermal Free Energies -965.511382 Eh

IR spectrum

Selected frequency :

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.0560 2.0561 -0.0003 6.3955

Quadrupole moment

XX YY ZZ XY XZ YZ
-89.7471 -80.2253 -82.5171 -7.2961 0.0031 -0.0008

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