GENERAL INFO

Title: /vacuum/complexes sih3-snme3
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/16806
Program: Gaussian 09 EM64L-G09RevD.01
Author: Besora, Maria
Formula: C 3 H 12 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: -414.427608353 Eh
Zero-point correction 0.133033 Eh
Thermal correction to Energy 0.144851 Eh
Thermal correction to Enthalpy 0.145795 Eh
Thermal correction to Gibbs Free Energy 0.093941 Eh
Sum of electronic and zero-point Energies -414.294575 Eh
Sum of electronic and thermal Energies -414.282757 Eh
Sum of electronic and thermal Enthalpies -414.281813 Eh
Sum of electronic and thermal Free Energies -414.333667 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.8960 0.0009 0.0008 0.8960

Quadrupole moment

XX YY ZZ XY XZ YZ
-56.9856 -54.6638 -54.6607 -0.0002 0.0015 -0.0012

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