GENERAL INFO

Title: I8_PMDETA_Na_1a
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/479543
Program: Gaussian 16 ES64L-G16RevC.01
Author: McGinley, Ana
Formula: C22H44N3SiNa
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: -1480.64985015 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-8.3827 -4.4949 2.3646 9.8013

Quadrupole moment

XX YY ZZ XY XZ YZ
-177.0784 -179.0785 -177.5711 1.6434 3.7564 6.4253

JOB |

Energies

Energy Value Units
SCF Done: -1480.64985015 Eh
Zero-point correction 0.639993 Eh
Thermal correction to Energy 0.674385 Eh
Thermal correction to Enthalpy 0.675329 Eh
Thermal correction to Gibbs Free Energy 0.575980 Eh
Sum of electronic and zero-point Energies -1480.009858 Eh
Sum of electronic and thermal Energies -1479.975465 Eh
Sum of electronic and thermal Enthalpies -1479.974521 Eh
Sum of electronic and thermal Free Energies -1480.073870 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-8.3827 -4.4949 2.3646 9.8013

Quadrupole moment

XX YY ZZ XY XZ YZ
-177.0784 -179.0784 -177.5710 1.6434 3.7564 6.4253

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