GENERAL INFO

Title: I3_heterodimer_PMDETA_Na_toluene_TMP
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/479520
Program: Gaussian 16 ES64L-G16RevC.01
Author: McGinley, Ana
Formula: C34H71N7Na2
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: -2045.82861937 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.1481 -3.6796 2.0382 4.3603

Quadrupole moment

XX YY ZZ XY XZ YZ
-234.6150 -307.7661 -264.6585 -8.6214 2.0643 1.2339

JOB |

Energies

Energy Value Units
SCF Done: -2045.82861937 Eh
Zero-point correction 1.041801 Eh
Thermal correction to Energy 1.095144 Eh
Thermal correction to Enthalpy 1.096088 Eh
Thermal correction to Gibbs Free Energy 0.956653 Eh
Sum of electronic and zero-point Energies -2044.786818 Eh
Sum of electronic and thermal Energies -2044.733475 Eh
Sum of electronic and thermal Enthalpies -2044.732531 Eh
Sum of electronic and thermal Free Energies -2044.871966 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.1481 -3.6796 2.0382 4.3603

Quadrupole moment

XX YY ZZ XY XZ YZ
-234.6151 -307.7661 -264.6585 -8.6214 2.0643 1.2338

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