GENERAL INFO

Title: I8_dimer_conf11
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/479620
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: -2961.34405706 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.4028 1.0086 1.4195 2.9675

Quadrupole moment

XX YY ZZ XY XZ YZ
-338.4398 -347.9634 -359.7345 45.0524 -7.4513 -1.8145

JOB |

Energies

Energy Value Units
SCF Done: -2961.34405706 Eh
Zero-point correction 1.282058 Eh
Thermal correction to Energy 1.352724 Eh
Thermal correction to Enthalpy 1.353668 Eh
Thermal correction to Gibbs Free Energy 1.175317 Eh
Sum of electronic and zero-point Energies -2960.061999 Eh
Sum of electronic and thermal Energies -2959.991333 Eh
Sum of electronic and thermal Enthalpies -2959.990389 Eh
Sum of electronic and thermal Free Energies -2960.168741 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.4029 1.0086 1.4195 2.9675

Quadrupole moment

XX YY ZZ XY XZ YZ
-338.4397 -347.9633 -359.7343 45.0524 -7.4513 -1.8145

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