GENERAL INFO

Title: /vacuum/complexes sime3snme3
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/16787
Program: Gaussian 09 EM64L-G09RevD.01
Author: Besora, Maria
Formula: C 6 H 18 Si 1 Sn 1
Calculation type: Single point Structure
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: -532.413333388 Eh
Zero-point correction 0.220113 Eh
Thermal correction to Energy 0.237196 Eh
Thermal correction to Enthalpy 0.238140 Eh
Thermal correction to Gibbs Free Energy 0.174260 Eh
Sum of electronic and zero-point Energies -532.193220 Eh
Sum of electronic and thermal Energies -532.176138 Eh
Sum of electronic and thermal Enthalpies -532.175193 Eh
Sum of electronic and thermal Free Energies -532.239073 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.7013 -0.0013 0.0125 0.7014

Quadrupole moment

XX YY ZZ XY XZ YZ
-73.3031 -74.9963 -74.9908 -0.0034 -0.0112 0.0003

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