GENERAL INFO

Title: /vacuum/complexes sih3-znch3
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/16339
Program: Gaussian 09 EM64L-G09RevD.01
Author: Besora, Maria
Formula: C 1 H 6 Si 1 Zn 1
Calculation type: Single point TS
Method(s): RB3LYP - Grimme-D3
Temperature 298.150 K
Pressure 1.00000 atm

ATOM INFO

Atomic coordinates [Å]

MOLECULAR INFO

Charge / Multiplicity: 0 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -558.357036595 Eh
Zero-point correction 0.059671 Eh
Thermal correction to Energy 0.066413 Eh
Thermal correction to Enthalpy 0.067358 Eh
Thermal correction to Gibbs Free Energy 0.028389 Eh
Sum of electronic and zero-point Energies -558.297365 Eh
Sum of electronic and thermal Energies -558.290623 Eh
Sum of electronic and thermal Enthalpies -558.289679 Eh
Sum of electronic and thermal Free Energies -558.328648 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.8381 0.0000 0.0000 0.8381

Quadrupole moment

XX YY ZZ XY XZ YZ
-44.5561 -36.5271 -36.5271 0.0000 -0.0009 0.0000

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