GENERAL INFO

Title: I8_dimer_conf21
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/479595
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: -2961.34460131 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.0664 1.0620 0.9849 3.3913

Quadrupole moment

XX YY ZZ XY XZ YZ
-336.6476 -351.5134 -359.3698 43.5594 -7.5942 -1.3473

JOB |

Energies

Energy Value Units
SCF Done: -2961.34460131 Eh
Zero-point correction 1.282587 Eh
Thermal correction to Energy 1.353008 Eh
Thermal correction to Enthalpy 1.353952 Eh
Thermal correction to Gibbs Free Energy 1.177564 Eh
Sum of electronic and zero-point Energies -2960.062014 Eh
Sum of electronic and thermal Energies -2959.991594 Eh
Sum of electronic and thermal Enthalpies -2959.990649 Eh
Sum of electronic and thermal Free Energies -2960.167037 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.0664 1.0620 0.9849 3.3913

Quadrupole moment

XX YY ZZ XY XZ YZ
-336.6477 -351.5134 -359.3701 43.5595 -7.5943 -1.3473

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