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: -2247.42664090 Eh

Spin

S^2

S**2 before annihilation = 6.0122

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.9011 -3.3324 -0.0142 6.7770

Quadrupole moment

XX YY ZZ XY XZ YZ
-273.3836 -257.8466 -268.0222 7.1395 0.2854 -7.3300

JOB |

Energies

Energy Value Units
SCF Done: -2247.42664090 Eh
Zero-point correction 0.883384 Eh
Thermal correction to Energy 0.932889 Eh
Thermal correction to Enthalpy 0.933833 Eh
Thermal correction to Gibbs Free Energy 0.801932 Eh
Sum of electronic and zero-point Energies -2246.543257 Eh
Sum of electronic and thermal Energies -2246.493752 Eh
Sum of electronic and thermal Enthalpies -2246.492808 Eh
Sum of electronic and thermal Free Energies -2246.624709 Eh

Spin

S^2

S**2 before annihilation = 6.0122

IR spectrum

Selected frequency :

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.9011 -3.3324 -0.0142 6.7770

Quadrupole moment

XX YY ZZ XY XZ YZ
-273.3836 -257.8466 -268.0222 7.1395 0.2854 -7.3300

Report data Creative Commons License
This HTML file Creative Commons License