GENERAL INFO

Title: I9Me_homodimer_PMDETA_Na_1a_SiEt3Cl
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/479544
Program: Gaussian 16 ES64L-G16RevC.01
Author: McGinley, Ana
Formula: C47H97ClN6Si3Na2
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: -3830.81497455 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.1554 -3.1228 -4.5458 5.6348

Quadrupole moment

XX YY ZZ XY XZ YZ
-319.6873 -428.1409 -409.2289 15.0112 -12.7326 -4.8402

JOB |

Energies

Energy Value Units
SCF Done: -3830.81497455 Eh
Zero-point correction 1.396244 Eh
Thermal correction to Energy 1.477668 Eh
Thermal correction to Enthalpy 1.478612 Eh
Thermal correction to Gibbs Free Energy 1.275950 Eh
Sum of electronic and zero-point Energies -3829.418731 Eh
Sum of electronic and thermal Energies -3829.337306 Eh
Sum of electronic and thermal Enthalpies -3829.336362 Eh
Sum of electronic and thermal Free Energies -3829.539024 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.1554 -3.1228 -4.5458 5.6348

Quadrupole moment

XX YY ZZ XY XZ YZ
-319.6870 -428.1406 -409.2285 15.0111 -12.7327 -4.8401

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