GENERAL INFO

Title: I8_dimer_conf14
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/479609
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: -2961.34174157 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.3084 1.0651 1.3338 2.8709

Quadrupole moment

XX YY ZZ XY XZ YZ
-339.3294 -346.7995 -360.0291 44.6094 -9.0183 -2.6700

JOB |

Energies

Energy Value Units
SCF Done: -2961.34174157 Eh
Zero-point correction 1.281600 Eh
Thermal correction to Energy 1.352465 Eh
Thermal correction to Enthalpy 1.353410 Eh
Thermal correction to Gibbs Free Energy 1.173780 Eh
Sum of electronic and zero-point Energies -2960.060142 Eh
Sum of electronic and thermal Energies -2959.989276 Eh
Sum of electronic and thermal Enthalpies -2959.988332 Eh
Sum of electronic and thermal Free Energies -2960.167961 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.3084 1.0651 1.3338 2.8709

Quadrupole moment

XX YY ZZ XY XZ YZ
-339.3295 -346.7996 -360.0292 44.6094 -9.0183 -2.6700

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