GENERAL INFO

Title: I8_dimer_conf18
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/479605
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: -2961.34460408 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.5127 0.8255 0.8076 2.7654

Quadrupole moment

XX YY ZZ XY XZ YZ
-342.4455 -346.3255 -359.2906 43.8284 -6.8466 -1.6825

JOB |

Energies

Energy Value Units
SCF Done: -2961.34460408 Eh
Zero-point correction 1.282498 Eh
Thermal correction to Energy 1.352923 Eh
Thermal correction to Enthalpy 1.353867 Eh
Thermal correction to Gibbs Free Energy 1.177046 Eh
Sum of electronic and zero-point Energies -2960.062106 Eh
Sum of electronic and thermal Energies -2959.991681 Eh
Sum of electronic and thermal Enthalpies -2959.990737 Eh
Sum of electronic and thermal Free Energies -2960.167558 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.5127 0.8255 0.8076 2.7654

Quadrupole moment

XX YY ZZ XY XZ YZ
-342.4453 -346.3252 -359.2901 43.8284 -6.8466 -1.6825

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