GENERAL INFO

Title: /vacuum/complexes cchZrCl5
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/16681
Program: Gaussian 09 EM64L-G09RevD.01
Author: Besora, Maria
Formula: C 2 H 1 Cl 5 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: -2425.21926940 Eh
Zero-point correction 0.022341 Eh
Thermal correction to Energy 0.035604 Eh
Thermal correction to Enthalpy 0.036548 Eh
Thermal correction to Gibbs Free Energy -0.019798 Eh
Sum of electronic and zero-point Energies -2425.196929 Eh
Sum of electronic and thermal Energies -2425.183666 Eh
Sum of electronic and thermal Enthalpies -2425.182721 Eh
Sum of electronic and thermal Free Energies -2425.239068 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.7634 0.0016 0.0005 0.7634

Quadrupole moment

XX YY ZZ XY XZ YZ
-135.5811 -138.9986 -138.9983 -0.0052 -0.0002 0.0001

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