GENERAL INFO

Title: /vacuum/complexes ohZrCl5
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/17255
Program: Gaussian 09 EM64L-G09RevD.01
Author: Besora, Maria
Formula: H 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: -2 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -2424.33844573 Eh
Zero-point correction 0.017401 Eh
Thermal correction to Energy 0.029678 Eh
Thermal correction to Enthalpy 0.030622 Eh
Thermal correction to Gibbs Free Energy -0.023513 Eh
Sum of electronic and zero-point Energies -2424.321045 Eh
Sum of electronic and thermal Energies -2424.308768 Eh
Sum of electronic and thermal Enthalpies -2424.307824 Eh
Sum of electronic and thermal Free Energies -2424.361959 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.2287 -0.0006 -2.0034 2.0164

Quadrupole moment

XX YY ZZ XY XZ YZ
-134.0419 -136.4695 -123.2527 0.0048 3.8859 0.0064

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