GENERAL INFO

Title: I8_dimer_conf1
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/479611
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: -2961.34811575 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.8283 1.1779 1.3178 3.3352

Quadrupole moment

XX YY ZZ XY XZ YZ
-328.0947 -356.3491 -360.0867 41.4949 -8.5304 0.0501

JOB |

Energies

Energy Value Units
SCF Done: -2961.34811575 Eh
Zero-point correction 1.282043 Eh
Thermal correction to Energy 1.352521 Eh
Thermal correction to Enthalpy 1.353465 Eh
Thermal correction to Gibbs Free Energy 1.176647 Eh
Sum of electronic and zero-point Energies -2960.066073 Eh
Sum of electronic and thermal Energies -2959.995595 Eh
Sum of electronic and thermal Enthalpies -2959.994650 Eh
Sum of electronic and thermal Free Energies -2960.171469 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.8283 1.1779 1.3178 3.3352

Quadrupole moment

XX YY ZZ XY XZ YZ
-328.0948 -356.3492 -360.0869 41.4949 -8.5304 0.0501

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