GENERAL INFO

Title: I8_dimer_conf15
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/479606
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: -2961.34304457 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.7544 0.9689 1.2596 3.1799

Quadrupole moment

XX YY ZZ XY XZ YZ
-329.8110 -355.5109 -359.4422 42.3343 -10.4714 -0.9662

JOB |

Energies

Energy Value Units
SCF Done: -2961.34304457 Eh
Zero-point correction 1.281905 Eh
Thermal correction to Energy 1.352598 Eh
Thermal correction to Enthalpy 1.353543 Eh
Thermal correction to Gibbs Free Energy 1.175223 Eh
Sum of electronic and zero-point Energies -2960.061140 Eh
Sum of electronic and thermal Energies -2959.990446 Eh
Sum of electronic and thermal Enthalpies -2959.989502 Eh
Sum of electronic and thermal Free Energies -2960.167821 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.7544 0.9689 1.2596 3.1799

Quadrupole moment

XX YY ZZ XY XZ YZ
-329.8111 -355.5111 -359.4425 42.3343 -10.4715 -0.9661

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