GENERAL INFO

Title: /vacuum/complexes sime3ticl3
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/16318
Program: Gaussian 09 EM64L-G09RevD.01
Author: Besora, Maria
Formula: C 3 H 9 Cl 3 Si 1 Ti 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: -1848.41333507 Eh
Zero-point correction 0.115949 Eh
Thermal correction to Energy 0.130589 Eh
Thermal correction to Enthalpy 0.131533 Eh
Thermal correction to Gibbs Free Energy 0.072160 Eh
Sum of electronic and zero-point Energies -1848.297386 Eh
Sum of electronic and thermal Energies -1848.282746 Eh
Sum of electronic and thermal Enthalpies -1848.281802 Eh
Sum of electronic and thermal Free Energies -1848.341175 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.2751 -0.0006 0.0001 2.2751

Quadrupole moment

XX YY ZZ XY XZ YZ
-86.0551 -93.4874 -93.4877 0.0087 -0.0005 -0.0010

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