GENERAL INFO

Title: /vacuum/complexes chch2ZrCl5
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/16658
Program: Gaussian 09 EM64L-G09RevD.01
Author: Besora, Maria
Formula: C 2 H 3 Cl 5 Zr 1
Calculation type: Single point TS
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: -2426.44986546 Eh
Zero-point correction 0.045291 Eh
Thermal correction to Energy 0.058959 Eh
Thermal correction to Enthalpy 0.059904 Eh
Thermal correction to Gibbs Free Energy 0.002050 Eh
Sum of electronic and zero-point Energies -2426.404574 Eh
Sum of electronic and thermal Energies -2426.390906 Eh
Sum of electronic and thermal Enthalpies -2426.389962 Eh
Sum of electronic and thermal Free Energies -2426.447816 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.6678 0.0003 0.9453 1.9171

Quadrupole moment

XX YY ZZ XY XZ YZ
-142.3499 -142.0286 -138.0468 -0.0005 -0.5282 0.0014

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