GENERAL INFO

Title: /vacuum/complexes sime3ZrCl5
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/16315
Program: Gaussian 09 EM64L-G09RevD.01
Author: Besora, Maria
Formula: C 3 H 9 Cl 5 Si 1 Zr 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: -2 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -2757.74351697 Eh
Zero-point correction 0.115072 Eh
Thermal correction to Energy 0.134184 Eh
Thermal correction to Enthalpy 0.135129 Eh
Thermal correction to Gibbs Free Energy 0.064671 Eh
Sum of electronic and zero-point Energies -2757.628445 Eh
Sum of electronic and thermal Energies -2757.609333 Eh
Sum of electronic and thermal Enthalpies -2757.608388 Eh
Sum of electronic and thermal Free Energies -2757.678846 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.5272 0.1652 -0.0847 3.5321

Quadrupole moment

XX YY ZZ XY XZ YZ
-182.9693 -164.8167 -164.6685 0.0895 -0.0604 0.0120

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