GENERAL INFO

Title: I8_dimer_conf22
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/479599
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: -2961.34271381 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.0961 1.1512 -1.7640 2.9716

Quadrupole moment

XX YY ZZ XY XZ YZ
-333.4234 -351.4036 -359.7069 -44.0053 -7.6261 2.5058

JOB |

Energies

Energy Value Units
SCF Done: -2961.34271381 Eh
Zero-point correction 1.282347 Eh
Thermal correction to Energy 1.352979 Eh
Thermal correction to Enthalpy 1.353923 Eh
Thermal correction to Gibbs Free Energy 1.175750 Eh
Sum of electronic and zero-point Energies -2960.060366 Eh
Sum of electronic and thermal Energies -2959.989735 Eh
Sum of electronic and thermal Enthalpies -2959.988791 Eh
Sum of electronic and thermal Free Energies -2960.166964 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.0961 1.1512 -1.7639 2.9716

Quadrupole moment

XX YY ZZ XY XZ YZ
-333.4232 -351.4034 -359.7065 -44.0053 -7.6260 2.5058

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