GENERAL INFO

Title: I8_dimer_PMDETA_Na_1a
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/479539
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: -2961.34630125 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.8530 -0.8671 1.5431 2.5626

Quadrupole moment

XX YY ZZ XY XZ YZ
-336.5168 -351.9448 -360.7940 43.2175 5.7058 -1.1840

JOB |

Energies

Energy Value Units
SCF Done: -2961.34630125 Eh
Zero-point correction 1.281146 Eh
Thermal correction to Energy 1.351997 Eh
Thermal correction to Enthalpy 1.352941 Eh
Thermal correction to Gibbs Free Energy 1.174646 Eh
Sum of electronic and zero-point Energies -2960.065155 Eh
Sum of electronic and thermal Energies -2959.994304 Eh
Sum of electronic and thermal Enthalpies -2959.993360 Eh
Sum of electronic and thermal Free Energies -2960.171656 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.8530 -0.8671 1.5431 2.5626

Quadrupole moment

XX YY ZZ XY XZ YZ
-336.5169 -351.9450 -360.7944 43.2175 5.7059 -1.1840

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