GENERAL INFO

Title: I8_dimer_conf23
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/479596
Program: Gaussian 16 ES64L-G16RevC.01
Author: McGinley, Ana
Formula: C44H88N6Si2Na2
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: -2961.34333635 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.2705 1.0733 1.3702 2.8609

Quadrupole moment

XX YY ZZ XY XZ YZ
-339.4148 -348.7607 -358.1741 44.4623 -11.1687 -4.2356

JOB |

Energies

Energy Value Units
SCF Done: -2961.34333635 Eh
Zero-point correction 1.282517 Eh
Thermal correction to Energy 1.352955 Eh
Thermal correction to Enthalpy 1.353899 Eh
Thermal correction to Gibbs Free Energy 1.176463 Eh
Sum of electronic and zero-point Energies -2960.060819 Eh
Sum of electronic and thermal Energies -2959.990381 Eh
Sum of electronic and thermal Enthalpies -2959.989437 Eh
Sum of electronic and thermal Free Energies -2960.166873 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.2705 1.0733 1.3702 2.8609

Quadrupole moment

XX YY ZZ XY XZ YZ
-339.4149 -348.7609 -358.1744 44.4624 -11.1687 -4.2357

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