ATOM INFO

Atomic coordinates [Å] (optimized)

MOLECULAR INFO

Charge / Multiplicity: 0 9

Full point group

Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -3951.99995671 Eh

Spin

S^2

S**2 before annihilation = 20.0242

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.7619 -4.1785 0.2349 6.3396

Quadrupole moment

XX YY ZZ XY XZ YZ
-463.1480 -451.5491 -445.3191 5.1609 3.3908 -5.3984

JOB |

Energies

Energy Value Units
SCF Done: -3951.99995671 Eh
Zero-point correction 1.518441 Eh
Thermal correction to Energy 1.604021 Eh
Thermal correction to Enthalpy 1.604965 Eh
Thermal correction to Gibbs Free Energy 1.400204 Eh
Sum of electronic and zero-point Energies -3950.481516 Eh
Sum of electronic and thermal Energies -3950.395935 Eh
Sum of electronic and thermal Enthalpies -3950.394991 Eh
Sum of electronic and thermal Free Energies -3950.599752 Eh

Spin

S^2

S**2 before annihilation = 20.0242

IR spectrum

Selected frequency :

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.7619 -4.1785 0.2349 6.3396

Quadrupole moment

XX YY ZZ XY XZ YZ
-463.1480 -451.5491 -445.3191 5.1609 3.3908 -5.3984

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