ATOM INFO

Atomic coordinates [Å] (optimized)

MOLECULAR INFO

Charge / Multiplicity: -1 1

Full point group

Full point group C*V NOp 4

Polarizable Continuum Model (PCM)

Model: PCM
Atomic radii SMD-Coulomb.
Solvent Water
Eps= 78.355300
Eps(inf)= 1.777849

JOB |

Energies

Energy Value Units
SCF Done: -2402.30145274 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0000 0.0000 -0.7985 0.7985

Quadrupole moment

XX YY ZZ XY XZ YZ
-26.4074 -26.4074 -21.2058 0.0000 0.0000 -0.0000

JOB |

Energies

Energy Value Units
SCF Done: -2402.30145274 Eh
Zero-point correction 0.005292 Eh
Thermal correction to Energy 0.007652 Eh
Thermal correction to Enthalpy 0.008597 Eh
Thermal correction to Gibbs Free Energy -0.014029 Eh
Sum of electronic and zero-point Energies -2402.296161 Eh
Sum of electronic and thermal Energies -2402.293800 Eh
Sum of electronic and thermal Enthalpies -2402.292856 Eh
Sum of electronic and thermal Free Energies -2402.315481 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0000 0.0000 -0.7985 0.7985

Quadrupole moment

XX YY ZZ XY XZ YZ
-26.4074 -26.4074 -21.2058 -0.0000 0.0000 -0.0000

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