GENERAL INFO

Title: I8_dimer_conf2
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/479607
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: -2961.34814070 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.6367 1.2309 1.3239 3.1969

Quadrupole moment

XX YY ZZ XY XZ YZ
-325.7943 -359.2923 -359.1021 39.9928 -9.2480 0.1269

JOB |

Energies

Energy Value Units
SCF Done: -2961.34814070 Eh
Zero-point correction 1.281809 Eh
Thermal correction to Energy 1.352396 Eh
Thermal correction to Enthalpy 1.353340 Eh
Thermal correction to Gibbs Free Energy 1.176631 Eh
Sum of electronic and zero-point Energies -2960.066331 Eh
Sum of electronic and thermal Energies -2959.995744 Eh
Sum of electronic and thermal Enthalpies -2959.994800 Eh
Sum of electronic and thermal Free Energies -2960.171510 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.6367 1.2309 1.3239 3.1969

Quadrupole moment

XX YY ZZ XY XZ YZ
-325.7943 -359.2922 -359.1019 39.9929 -9.2480 0.1269

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