GENERAL INFO

Title: /vacuum/complexes fZrCl5
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/17466
Program: Gaussian 09 EM64L-G09RevD.01
Author: Besora, Maria
Formula: Cl 5 F 1 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: -2448.39113734 Eh
Zero-point correction 0.006752 Eh
Thermal correction to Energy 0.018372 Eh
Thermal correction to Enthalpy 0.019317 Eh
Thermal correction to Gibbs Free Energy -0.033614 Eh
Sum of electronic and zero-point Energies -2448.384385 Eh
Sum of electronic and thermal Energies -2448.372765 Eh
Sum of electronic and thermal Enthalpies -2448.371821 Eh
Sum of electronic and thermal Free Energies -2448.424751 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0051 0.0007 -0.8041 0.8042

Quadrupole moment

XX YY ZZ XY XZ YZ
-132.6886 -132.6875 -124.2113 0.0002 0.0017 -0.0003

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