GENERAL INFO

Title: I8_dimer_conf20
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/479594
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: -2961.34123442 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.6339 1.0359 1.3317 3.1279

Quadrupole moment

XX YY ZZ XY XZ YZ
-330.0271 -352.5945 -360.4592 42.7383 -11.3784 -0.9364

JOB |

Energies

Energy Value Units
SCF Done: -2961.34123442 Eh
Zero-point correction 1.281337 Eh
Thermal correction to Energy 1.352378 Eh
Thermal correction to Enthalpy 1.353322 Eh
Thermal correction to Gibbs Free Energy 1.174080 Eh
Sum of electronic and zero-point Energies -2960.059898 Eh
Sum of electronic and thermal Energies -2959.988856 Eh
Sum of electronic and thermal Enthalpies -2959.987912 Eh
Sum of electronic and thermal Free Energies -2960.167154 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.6339 1.0359 1.3317 3.1279

Quadrupole moment

XX YY ZZ XY XZ YZ
-330.0270 -352.5944 -360.4592 42.7383 -11.3784 -0.9364

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