GENERAL INFO

Title: 6a
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/248842
Program: Gaussian 16 ES64L-G16RevA.03
Author: Liu, Lin
Formula: C33H31IP2Pd
Calculation type: Geometry optimization Minimum
Method(s): RB3LYP
Temperature 298.150 K
Pressure 1.00000 atm

ATOM INFO

Atomic coordinates [Å] (optimized)

MOLECULAR INFO

Charge / Multiplicity: 0 1

JOB |

Energies

Energy Value Units
SCF Done: -2097.35625833 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.3908 8.3340 5.3548 10.0032

Quadrupole moment

XX YY ZZ XY XZ YZ
-234.3579 -249.1856 -245.8173 5.3387 1.1831 -16.7067

JOB |

Energies

Energy Value Units
SCF Done: -2097.35625833 Eh
Zero-point correction 0.546846 Eh
Thermal correction to Energy 0.582092 Eh
Thermal correction to Enthalpy 0.583036 Eh
Thermal correction to Gibbs Free Energy 0.476182 Eh
Sum of electronic and zero-point Energies -2096.809413 Eh
Sum of electronic and thermal Energies -2096.774166 Eh
Sum of electronic and thermal Enthalpies -2096.773222 Eh
Sum of electronic and thermal Free Energies -2096.880076 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.3908 8.3339 5.3548 10.0032

Quadrupole moment

XX YY ZZ XY XZ YZ
-234.3578 -249.1855 -245.8173 5.3387 1.1831 -16.7067

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