GENERAL INFO

Title: I8_dimer_conf7
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/479618
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: -2961.34688914 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.4679 0.7635 0.4474 2.6218

Quadrupole moment

XX YY ZZ XY XZ YZ
-341.5307 -347.6162 -359.8021 44.2550 -5.4042 -0.7290

JOB |

Energies

Energy Value Units
SCF Done: -2961.34688914 Eh
Zero-point correction 1.282568 Eh
Thermal correction to Energy 1.352929 Eh
Thermal correction to Enthalpy 1.353873 Eh
Thermal correction to Gibbs Free Energy 1.177942 Eh
Sum of electronic and zero-point Energies -2960.064322 Eh
Sum of electronic and thermal Energies -2959.993960 Eh
Sum of electronic and thermal Enthalpies -2959.993016 Eh
Sum of electronic and thermal Free Energies -2960.168947 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.4679 0.7635 0.4474 2.6218

Quadrupole moment

XX YY ZZ XY XZ YZ
-341.5308 -347.6164 -359.8025 44.2550 -5.4042 -0.7290

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