GENERAL INFO

Title: I8_dimer_conf17
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/479612
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: -2961.34437088 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.4800 0.7696 0.6225 2.6703

Quadrupole moment

XX YY ZZ XY XZ YZ
-343.7605 -345.5546 -359.6393 44.6423 -6.8811 -1.9834

JOB |

Energies

Energy Value Units
SCF Done: -2961.34437088 Eh
Zero-point correction 1.282569 Eh
Thermal correction to Energy 1.353049 Eh
Thermal correction to Enthalpy 1.353993 Eh
Thermal correction to Gibbs Free Energy 1.176758 Eh
Sum of electronic and zero-point Energies -2960.061802 Eh
Sum of electronic and thermal Energies -2959.991322 Eh
Sum of electronic and thermal Enthalpies -2959.990378 Eh
Sum of electronic and thermal Free Energies -2960.167613 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.4800 0.7696 0.6225 2.6703

Quadrupole moment

XX YY ZZ XY XZ YZ
-343.7606 -345.5549 -359.6398 44.6424 -6.8812 -1.9834

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