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: -2541.44541327 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.0532 1.8309 0.7571 2.2438

Quadrupole moment

XX YY ZZ XY XZ YZ
-91.8838 -63.5060 -47.7385 9.1309 4.1903 4.0918

JOB |

Energies

Energy Value Units
SCF Done: -2541.44541327 Eh
Zero-point correction 0.074995 Eh
Thermal correction to Energy 0.084547 Eh
Thermal correction to Enthalpy 0.085491 Eh
Thermal correction to Gibbs Free Energy 0.037544 Eh
Sum of electronic and zero-point Energies -2541.370418 Eh
Sum of electronic and thermal Energies -2541.360866 Eh
Sum of electronic and thermal Enthalpies -2541.359922 Eh
Sum of electronic and thermal Free Energies -2541.407869 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.0532 1.8309 0.7571 2.2438

Quadrupole moment

XX YY ZZ XY XZ YZ
-91.8838 -63.5059 -47.7385 9.1309 4.1903 4.0918

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