GENERAL INFO

Title: I8_dimer_conf6
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/479619
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: -2961.34582751 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.0212 1.4420 1.9520 3.1583

Quadrupole moment

XX YY ZZ XY XZ YZ
-325.3206 -357.6821 -359.2061 42.0468 -10.0411 -1.7876

JOB |

Energies

Energy Value Units
SCF Done: -2961.34582751 Eh
Zero-point correction 1.282136 Eh
Thermal correction to Energy 1.352674 Eh
Thermal correction to Enthalpy 1.353618 Eh
Thermal correction to Gibbs Free Energy 1.176747 Eh
Sum of electronic and zero-point Energies -2960.063691 Eh
Sum of electronic and thermal Energies -2959.993153 Eh
Sum of electronic and thermal Enthalpies -2959.992209 Eh
Sum of electronic and thermal Free Energies -2960.169080 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.0212 1.4420 1.9520 3.1583

Quadrupole moment

XX YY ZZ XY XZ YZ
-325.3205 -357.6820 -359.2058 42.0468 -10.0410 -1.7876

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