ATOM INFO

Atomic coordinates [Å] (optimized)

MOLECULAR INFO

Charge / Multiplicity: 0 1

Polarizable Continuum Model (PCM)

Model: PCM
Atomic radii UFF
Solvent Water
Eps= 2.350000
Eps(inf)= 1.777849

JOB |

Energies

Energy Value Units
SCF Done: -548.068467486 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.3011 5.9974 -0.0000 6.4237

Quadrupole moment

XX YY ZZ XY XZ YZ
-66.2050 -55.5184 -54.0638 -6.4603 -0.0000 -0.0000

JOB |

Energies

Energy Value Units
SCF Done: -548.068467486 Eh
Zero-point correction 0.081727 Eh
Thermal correction to Energy 0.089772 Eh
Thermal correction to Enthalpy 0.090716 Eh
Thermal correction to Gibbs Free Energy 0.047850 Eh
Sum of electronic and zero-point Energies -547.986740 Eh
Sum of electronic and thermal Energies -547.978696 Eh
Sum of electronic and thermal Enthalpies -547.977752 Eh
Sum of electronic and thermal Free Energies -548.020618 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.3011 5.9974 -0.0000 6.4237

Quadrupole moment

XX YY ZZ XY XZ YZ
-66.2050 -55.5184 -54.0638 -6.4603 -0.0000 -0.0000

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