GENERAL INFO

Title: /vacuum/complexes nchZrCl5
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/17354
Program: Gaussian 09 EM64L-G09RevD.01
Author: Besora, Maria
Formula: C 1 H 1 Cl 5 N 1 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: -2441.94903721 Eh
Zero-point correction 0.023585 Eh
Thermal correction to Energy 0.036758 Eh
Thermal correction to Enthalpy 0.037702 Eh
Thermal correction to Gibbs Free Energy -0.018817 Eh
Sum of electronic and zero-point Energies -2441.925453 Eh
Sum of electronic and thermal Energies -2441.912279 Eh
Sum of electronic and thermal Enthalpies -2441.911335 Eh
Sum of electronic and thermal Free Energies -2441.967855 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.7454 0.0072 0.0023 6.7454

Quadrupole moment

XX YY ZZ XY XZ YZ
-87.7840 -125.9430 -125.9416 0.0534 0.0148 0.0000

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