ATOM INFO

Atomic coordinates [Å] (optimized)

MOLECULAR INFO

Charge / Multiplicity: -1 1

Polarizable Continuum Model (PCM)

Model: PCM (using non-symmetric T matrix)
Atomic radii SMD-Coulomb.
Solvent 1-Hexanol
Eps= 12.510000
Eps(inf)= 2.010157

JOB |

Energies

Energy Value Units
SCF Done: -1502.75710810 Eh

Dipole moment (Debye)

Dipole moment

X Y Z Total
-11.7185 -42.6138 -12.3859 45.8985

Quadrupole moment

XX YY ZZ XY XZ YZ
-364.0945 -715.3736 -351.9545 -111.2829 -24.9298 -129.6286

JOB |

Energies

Energy Value Units
SCF Done: -1502.75710810 Eh
Zero-point correction 0.459872 Eh
Thermal correction to Energy 0.499891 Eh
Thermal correction to Enthalpy 0.500835 Eh
Thermal correction to Gibbs Free Energy 0.382325 Eh
Sum of electronic and zero-point Energies -1502.297236 Eh
Sum of electronic and thermal Energies -1502.257217 Eh
Sum of electronic and thermal Enthalpies -1502.256273 Eh
Sum of electronic and thermal Free Energies -1502.374783 Eh

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
-11.7915 -42.2243 -12.4509 45.5736

Quadrupole moment

XX YY ZZ XY XZ YZ
-364.4409 -706.8722 -352.4307 -110.5075 -25.2282 -129.6808

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