GENERAL INFO

Title: /vacuum/complexes coZrCl5
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/17513
Program: Gaussian 09 EM64L-G09RevD.01
Author: Besora, Maria
Formula: C 1 Cl 5 O 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: -2461.84261730 Eh
Zero-point correction 0.012725 Eh
Thermal correction to Energy 0.025461 Eh
Thermal correction to Enthalpy 0.026405 Eh
Thermal correction to Gibbs Free Energy -0.029540 Eh
Sum of electronic and zero-point Energies -2461.829893 Eh
Sum of electronic and thermal Energies -2461.817157 Eh
Sum of electronic and thermal Enthalpies -2461.816213 Eh
Sum of electronic and thermal Free Energies -2461.872158 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.3315 0.0003 0.0004 2.3315

Quadrupole moment

XX YY ZZ XY XZ YZ
-110.2151 -122.2685 -122.2673 0.0017 0.0005 0.0000

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