GENERAL INFO

Title: I3_homodimer_PMDETA_Na_toluene
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/479517
Program: Gaussian 16 ES64L-G16RevC.01
Author: McGinley, Ana
Formula: C32H60N6Na2
Calculation type: Geometry optimization Minimum
Method(s): RwB97XD - Grimme-D2
Temperature 298.150 K
Pressure 1.00000 atm

ATOM INFO

Atomic coordinates [Å] (optimized)

MOLECULAR INFO

Charge / Multiplicity: 0 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -1908.21371525 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.2146 0.0735 0.2433 1.2409

Quadrupole moment

XX YY ZZ XY XZ YZ
-225.4789 -282.3392 -234.6184 -35.7346 1.0132 0.8519

JOB |

Energies

Energy Value Units
SCF Done: -1908.21371525 Eh
Zero-point correction 0.896578 Eh
Thermal correction to Energy 0.945699 Eh
Thermal correction to Enthalpy 0.946643 Eh
Thermal correction to Gibbs Free Energy 0.811079 Eh
Sum of electronic and zero-point Energies -1907.317137 Eh
Sum of electronic and thermal Energies -1907.268017 Eh
Sum of electronic and thermal Enthalpies -1907.267073 Eh
Sum of electronic and thermal Free Energies -1907.402636 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.2146 0.0735 0.2433 1.2409

Quadrupole moment

XX YY ZZ XY XZ YZ
-225.4790 -282.3392 -234.6185 -35.7346 1.0132 0.8519

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