GENERAL INFO

Title: /vacuum/complexes sime3incl2
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/16791
Program: Gaussian 09 EM64L-G09RevD.01
Author: Besora, Maria
Formula: C 3 H 9 Cl 2 In 1 Si 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: -1331.68792456 Eh
Zero-point correction 0.113987 Eh
Thermal correction to Energy 0.127198 Eh
Thermal correction to Enthalpy 0.128142 Eh
Thermal correction to Gibbs Free Energy 0.070065 Eh
Sum of electronic and zero-point Energies -1331.573938 Eh
Sum of electronic and thermal Energies -1331.560727 Eh
Sum of electronic and thermal Enthalpies -1331.559783 Eh
Sum of electronic and thermal Free Energies -1331.617859 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.0090 0.1450 -0.0015 6.0107

Quadrupole moment

XX YY ZZ XY XZ YZ
-78.1500 -83.4840 -69.5045 0.0380 0.0032 -0.0008

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