GENERAL INFO

Title: /vacuum/complexes sime3alcl3
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/16337
Program: Gaussian 09 EM64L-G09RevD.01
Author: Besora, Maria
Formula: C 3 H 9 Al 1 Cl 3 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: -1 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -2032.62570839 Eh
Zero-point correction 0.115549 Eh
Thermal correction to Energy 0.129900 Eh
Thermal correction to Enthalpy 0.130844 Eh
Thermal correction to Gibbs Free Energy 0.072128 Eh
Sum of electronic and zero-point Energies -2032.510160 Eh
Sum of electronic and thermal Energies -2032.495808 Eh
Sum of electronic and thermal Enthalpies -2032.494864 Eh
Sum of electronic and thermal Free Energies -2032.553581 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.8202 0.0011 -0.0012 4.8202

Quadrupole moment

XX YY ZZ XY XZ YZ
-109.5048 -104.4250 -104.4080 0.0016 -0.0024 -0.0003

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