ATOM INFO

Atomic coordinates [Å] (optimized)

MOLECULAR INFO

Charge / Multiplicity: -1 1

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: -1266.05521114 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
7.4943 1.9539 7.6956 10.9181

Quadrupole moment

XX YY ZZ XY XZ YZ
-116.4605 -103.5659 -107.6678 9.0693 -27.4202 12.0785

JOB |

Energies

Energy Value Units
SCF Done: -1266.05521114 Eh
Zero-point correction 0.090086 Eh
Thermal correction to Energy 0.104504 Eh
Thermal correction to Enthalpy 0.105448 Eh
Thermal correction to Gibbs Free Energy 0.045603 Eh
Sum of electronic and zero-point Energies -1265.965125 Eh
Sum of electronic and thermal Energies -1265.950707 Eh
Sum of electronic and thermal Enthalpies -1265.949763 Eh
Sum of electronic and thermal Free Energies -1266.009608 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
7.4943 1.9539 7.6956 10.9181

Quadrupole moment

XX YY ZZ XY XZ YZ
-116.4605 -103.5659 -107.6678 9.0693 -27.4202 12.0785

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