GENERAL INFO

Title: I8_dimer_conf24
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/479604
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: -2961.34271399 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.1037 1.1537 1.7729 2.9832

Quadrupole moment

XX YY ZZ XY XZ YZ
-333.4163 -351.3951 -359.7013 44.0207 -7.5972 -2.4815

JOB |

Energies

Energy Value Units
SCF Done: -2961.34271399 Eh
Zero-point correction 1.282422 Eh
Thermal correction to Energy 1.352994 Eh
Thermal correction to Enthalpy 1.353938 Eh
Thermal correction to Gibbs Free Energy 1.176319 Eh
Sum of electronic and zero-point Energies -2960.060292 Eh
Sum of electronic and thermal Energies -2959.989720 Eh
Sum of electronic and thermal Enthalpies -2959.988776 Eh
Sum of electronic and thermal Free Energies -2960.166395 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.1037 1.1537 1.7729 2.9832

Quadrupole moment

XX YY ZZ XY XZ YZ
-333.4164 -351.3952 -359.7015 44.0207 -7.5972 -2.4815

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