GENERAL INFO

Title: TS4_dimer_PMDETA_Na_1a_SiEt3_Cl
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/479537
Program: Gaussian 16 ES64L-G16RevC.01
Author: McGinley, Ana
Formula: C50H103ClN6Si3Na2
Calculation type: Geometry optimization TS
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: -3948.71174449 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.6086 -10.8414 4.1919 11.6395

Quadrupole moment

XX YY ZZ XY XZ YZ
-319.0909 -469.7277 -435.9029 -26.2612 -7.2323 22.5146

JOB |

Energies

Energy Value Units
SCF Done: -3948.71174449 Eh
Zero-point correction 1.488503 Eh
Thermal correction to Energy 1.571326 Eh
Thermal correction to Enthalpy 1.572271 Eh
Thermal correction to Gibbs Free Energy 1.369641 Eh
Sum of electronic and zero-point Energies -3947.223242 Eh
Sum of electronic and thermal Energies -3947.140418 Eh
Sum of electronic and thermal Enthalpies -3947.139474 Eh
Sum of electronic and thermal Free Energies -3947.342104 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.6087 -10.8415 4.1919 11.6396

Quadrupole moment

XX YY ZZ XY XZ YZ
-319.0905 -469.7274 -435.9023 -26.2612 -7.2325 22.5145

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