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: -3633.76606670 Eh

Spin

S^2

S**2 before annihilation = 6.0114

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.7333 1.7387 2.3288 2.9974

Quadrupole moment

XX YY ZZ XY XZ YZ
-335.2139 -292.7945 -299.8970 -1.2771 2.8285 -2.3930

JOB |

Energies

Energy Value Units
SCF Done: -3633.76606670 Eh
Zero-point correction 0.759510 Eh
Thermal correction to Energy 0.818990 Eh
Thermal correction to Enthalpy 0.819934 Eh
Thermal correction to Gibbs Free Energy 0.671343 Eh
Sum of electronic and zero-point Energies -3633.006556 Eh
Sum of electronic and thermal Energies -3632.947077 Eh
Sum of electronic and thermal Enthalpies -3632.946133 Eh
Sum of electronic and thermal Free Energies -3633.094724 Eh

Spin

S^2

S**2 before annihilation = 6.0114

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.7333 1.7387 2.3288 2.9974

Quadrupole moment

XX YY ZZ XY XZ YZ
-335.2139 -292.7945 -299.8970 -1.2771 2.8285 -2.3930

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