GENERAL INFO

Title: I8_dimer_conf13
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/479613
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: -2961.34422663 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.6554 0.8983 1.2973 3.0889

Quadrupole moment

XX YY ZZ XY XZ YZ
-334.5904 -350.9811 -359.8935 43.9958 -9.8930 -1.2820

JOB |

Energies

Energy Value Units
SCF Done: -2961.34422663 Eh
Zero-point correction 1.282095 Eh
Thermal correction to Energy 1.352620 Eh
Thermal correction to Enthalpy 1.353564 Eh
Thermal correction to Gibbs Free Energy 1.176108 Eh
Sum of electronic and zero-point Energies -2960.062132 Eh
Sum of electronic and thermal Energies -2959.991607 Eh
Sum of electronic and thermal Enthalpies -2959.990663 Eh
Sum of electronic and thermal Free Energies -2960.168118 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.6554 0.8983 1.2973 3.0889

Quadrupole moment

XX YY ZZ XY XZ YZ
-334.5904 -350.9811 -359.8936 43.9958 -9.8930 -1.2820

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