GENERAL INFO

Title: I8_dimer_conf26
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/479600
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: -2961.34447222 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.1901 0.8785 0.9001 2.5255

Quadrupole moment

XX YY ZZ XY XZ YZ
-332.0149 -354.9222 -359.5775 42.7413 -6.0208 -0.2885

JOB |

Energies

Energy Value Units
SCF Done: -2961.34447222 Eh
Zero-point correction 1.283110 Eh
Thermal correction to Energy 1.353366 Eh
Thermal correction to Enthalpy 1.354310 Eh
Thermal correction to Gibbs Free Energy 1.178291 Eh
Sum of electronic and zero-point Energies -2960.061362 Eh
Sum of electronic and thermal Energies -2959.991106 Eh
Sum of electronic and thermal Enthalpies -2959.990162 Eh
Sum of electronic and thermal Free Energies -2960.166181 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.1901 0.8785 0.9001 2.5255

Quadrupole moment

XX YY ZZ XY XZ YZ
-332.0147 -354.9220 -359.5770 42.7412 -6.0207 -0.2886

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