GENERAL INFO

Title: I8_dimer_conf16
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/479610
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: -2961.34443015 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.0287 1.4179 1.8053 3.0635

Quadrupole moment

XX YY ZZ XY XZ YZ
-326.1639 -358.2993 -358.2434 41.7343 -11.2664 -1.6512

JOB |

Energies

Energy Value Units
SCF Done: -2961.34443015 Eh
Zero-point correction 1.282388 Eh
Thermal correction to Energy 1.352880 Eh
Thermal correction to Enthalpy 1.353825 Eh
Thermal correction to Gibbs Free Energy 1.176696 Eh
Sum of electronic and zero-point Energies -2960.062042 Eh
Sum of electronic and thermal Energies -2959.991550 Eh
Sum of electronic and thermal Enthalpies -2959.990605 Eh
Sum of electronic and thermal Free Energies -2960.167735 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.0287 1.4179 1.8053 3.0635

Quadrupole moment

XX YY ZZ XY XZ YZ
-326.1641 -358.2996 -358.2439 41.7342 -11.2665 -1.6512

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