GENERAL INFO

Title: /vacuum/complexes brZrCl5
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/17605
Program: Gaussian 09 EM64L-G09RevD.01
Author: Besora, Maria
Formula: Br 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: -2361.92568307 Eh
Zero-point correction 0.005810 Eh
Thermal correction to Energy 0.017932 Eh
Thermal correction to Enthalpy 0.018876 Eh
Thermal correction to Gibbs Free Energy -0.036141 Eh
Sum of electronic and zero-point Energies -2361.919873 Eh
Sum of electronic and thermal Energies -2361.907751 Eh
Sum of electronic and thermal Enthalpies -2361.906807 Eh
Sum of electronic and thermal Free Energies -2361.961824 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.0742 -0.5591 -0.9842 1.5605

Quadrupole moment

XX YY ZZ XY XZ YZ
-143.5642 -141.4831 -143.1249 -1.4892 -2.6269 -1.3669

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