GENERAL INFO

Title: I8_dimer_conf19
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/479602
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: -2961.34552307 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.7850 1.2763 1.5932 3.4531

Quadrupole moment

XX YY ZZ XY XZ YZ
-325.9549 -358.4700 -358.9019 41.6056 -7.2018 0.2690

JOB |

Energies

Energy Value Units
SCF Done: -2961.34552307 Eh
Zero-point correction 1.282751 Eh
Thermal correction to Energy 1.353034 Eh
Thermal correction to Enthalpy 1.353978 Eh
Thermal correction to Gibbs Free Energy 1.178008 Eh
Sum of electronic and zero-point Energies -2960.062772 Eh
Sum of electronic and thermal Energies -2959.992489 Eh
Sum of electronic and thermal Enthalpies -2959.991545 Eh
Sum of electronic and thermal Free Energies -2960.167515 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.7850 1.2762 1.5932 3.4530

Quadrupole moment

XX YY ZZ XY XZ YZ
-325.9550 -358.4701 -358.9021 41.6056 -7.2018 0.2690

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