GENERAL INFO

Title: /vacuum/ligands sih3-b3lyp
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/17673
Program: Gaussian 09 EM64L-G09RevD.01
Author: Besora, Maria
Formula: H 3 Si 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: -1 1

Full point group
Full point group CS NOp 2

JOB |

Energies

Energy Value Units
SCF Done: -291.282732471 Eh
Zero-point correction 0.019446 Eh
Thermal correction to Energy 0.022420 Eh
Thermal correction to Enthalpy 0.023364 Eh
Thermal correction to Gibbs Free Energy -0.001722 Eh
Sum of electronic and zero-point Energies -291.263287 Eh
Sum of electronic and thermal Energies -291.260313 Eh
Sum of electronic and thermal Enthalpies -291.259368 Eh
Sum of electronic and thermal Free Energies -291.284455 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0042 -0.6039 0.0000 0.6039

Quadrupole moment

XX YY ZZ XY XZ YZ
-23.4980 -29.2010 -23.5011 0.0029 0.0000 0.0000

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