ATOM INFO

Atomic coordinates [Å] (optimized)

MOLECULAR INFO

Charge / Multiplicity: 0 5

Full point group

Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -2598.19617098 Eh

Spin

S^2

S**2 before annihilation = 6.0103

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.6597 5.3166 -0.2813 7.0752

Quadrupole moment

XX YY ZZ XY XZ YZ
-239.6725 -212.9678 -215.4312 -0.8838 -2.6813 -7.4541

JOB |

Energies

Energy Value Units
SCF Done: -2598.19617098 Eh
Zero-point correction 0.527133 Eh
Thermal correction to Energy 0.571586 Eh
Thermal correction to Enthalpy 0.572530 Eh
Thermal correction to Gibbs Free Energy 0.449044 Eh
Sum of electronic and zero-point Energies -2597.669038 Eh
Sum of electronic and thermal Energies -2597.624585 Eh
Sum of electronic and thermal Enthalpies -2597.623641 Eh
Sum of electronic and thermal Free Energies -2597.747127 Eh

Spin

S^2

S**2 before annihilation = 6.0103

IR spectrum

Selected frequency :

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.6597 5.3166 -0.2813 7.0752

Quadrupole moment

XX YY ZZ XY XZ YZ
-239.6725 -212.9678 -215.4312 -0.8838 -2.6813 -7.4541

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