ATOM INFO

Atomic coordinates [Å] (optimized)

MOLECULAR INFO

Charge / Multiplicity: -6 21

Full point group

Full point group C2H NOp 4

Polarizable Continuum Model (PCM)

Model: PCM
Atomic radii UFF
Solvent Water
Eps= 78.355300
Eps(inf)= 1.777849

JOB |

Energies

Energy Value Units
SCF Done: -7001.72154724 Eh

Spin

S^2

S**2 before annihilation = 110.0385

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0000 0.0000 -0.0000 0.0000

Quadrupole moment

XX YY ZZ XY XZ YZ
-1183.3066 -1609.9476 -1247.2505 -22.4375 0.0000 -0.0000

JOB |

Energies

Energy Value Units
SCF Done: -7001.72154724 Eh
Zero-point correction 0.309902 Eh
Thermal correction to Energy 0.417548 Eh
Thermal correction to Enthalpy 0.418492 Eh
Thermal correction to Gibbs Free Energy 0.178825 Eh
Sum of electronic and zero-point Energies -7001.411645 Eh
Sum of electronic and thermal Energies -7001.303999 Eh
Sum of electronic and thermal Enthalpies -7001.303055 Eh
Sum of electronic and thermal Free Energies -7001.542722 Eh

Spin

S^2

S**2 before annihilation = 110.0385

IR spectrum

Selected frequency :

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0000 -0.0000 0.0000 0.0000

Quadrupole moment

XX YY ZZ XY XZ YZ
-1183.3067 -1609.9475 -1247.2504 -22.4375 0.0000 0.0000

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