GENERAL INFO

Title: I2NaCl_PMDETA_NaCl_1aMe3Si
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/479558
Program: Gaussian 16 ES64L-G16RevC.01
Author: McGinley, Ana
Formula: C25H53ClN3Si2Na
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: -2350.17802114 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.9756 -0.2772 6.4319 8.7838

Quadrupole moment

XX YY ZZ XY XZ YZ
-201.1935 -217.6479 -238.6077 -2.9558 1.5223 -0.3175

JOB |

Energies

Energy Value Units
SCF Done: -2350.17802114 Eh
Zero-point correction 0.758533 Eh
Thermal correction to Energy 0.802727 Eh
Thermal correction to Enthalpy 0.803671 Eh
Thermal correction to Gibbs Free Energy 0.681852 Eh
Sum of electronic and zero-point Energies -2349.419488 Eh
Sum of electronic and thermal Energies -2349.375294 Eh
Sum of electronic and thermal Enthalpies -2349.374350 Eh
Sum of electronic and thermal Free Energies -2349.496169 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.9756 -0.2772 6.4319 8.7838

Quadrupole moment

XX YY ZZ XY XZ YZ
-201.1936 -217.6479 -238.6077 -2.9558 1.5224 -0.3175

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