GENERAL INFO

Title: I8_dimer_conf25
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/479603
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: -2961.34418135 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.4201 0.7419 -0.3129 2.5505

Quadrupole moment

XX YY ZZ XY XZ YZ
-338.9053 -349.7180 -360.0731 -43.6190 -5.4076 0.9280

JOB |

Energies

Energy Value Units
SCF Done: -2961.34418135 Eh
Zero-point correction 1.282925 Eh
Thermal correction to Energy 1.353268 Eh
Thermal correction to Enthalpy 1.354212 Eh
Thermal correction to Gibbs Free Energy 1.177886 Eh
Sum of electronic and zero-point Energies -2960.061257 Eh
Sum of electronic and thermal Energies -2959.990913 Eh
Sum of electronic and thermal Enthalpies -2959.989969 Eh
Sum of electronic and thermal Free Energies -2960.166295 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.4201 0.7419 -0.3129 2.5505

Quadrupole moment

XX YY ZZ XY XZ YZ
-338.9051 -349.7179 -360.0728 -43.6190 -5.4076 0.9280

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