GENERAL INFO

Title: /vacuum/complexes imidazolZrCl5
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/16519
Program: Gaussian 09 EM64L-G09RevD.01
Author: Besora, Maria
Formula: C 3 H 4 Cl 5 N 2 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: -1 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -2574.77111422 Eh
Zero-point correction 0.078769 Eh
Thermal correction to Energy 0.093716 Eh
Thermal correction to Enthalpy 0.094660 Eh
Thermal correction to Gibbs Free Energy 0.033576 Eh
Sum of electronic and zero-point Energies -2574.692345 Eh
Sum of electronic and thermal Energies -2574.677398 Eh
Sum of electronic and thermal Enthalpies -2574.676454 Eh
Sum of electronic and thermal Free Energies -2574.737538 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
10.7330 -1.0010 0.0001 10.7796

Quadrupole moment

XX YY ZZ XY XZ YZ
-111.1898 -138.1693 -147.5070 -5.3340 0.0013 0.0000

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