GENERAL INFO

Title: I8_dimer_conf8
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/479597
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: -2961.34410968 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.6471 1.1701 1.4129 3.2207

Quadrupole moment

XX YY ZZ XY XZ YZ
-331.8752 -352.8368 -359.8889 43.4634 -9.1201 -0.4104

JOB |

Energies

Energy Value Units
SCF Done: -2961.34410968 Eh
Zero-point correction 1.281773 Eh
Thermal correction to Energy 1.352501 Eh
Thermal correction to Enthalpy 1.353445 Eh
Thermal correction to Gibbs Free Energy 1.175234 Eh
Sum of electronic and zero-point Energies -2960.062336 Eh
Sum of electronic and thermal Energies -2959.991609 Eh
Sum of electronic and thermal Enthalpies -2959.990664 Eh
Sum of electronic and thermal Free Energies -2960.168875 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.6471 1.1701 1.4129 3.2207

Quadrupole moment

XX YY ZZ XY XZ YZ
-331.8751 -352.8366 -359.8886 43.4634 -9.1200 -0.4103

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