GENERAL INFO

Title: /vacuum/complexes clZrCl5
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/17559
Program: Gaussian 09 EM64L-G09RevD.01
Author: Besora, Maria
Formula: Cl 6 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: -2808.73833170 Eh
Zero-point correction 0.006086 Eh
Thermal correction to Energy 0.018000 Eh
Thermal correction to Enthalpy 0.018944 Eh
Thermal correction to Gibbs Free Energy -0.034810 Eh
Sum of electronic and zero-point Energies -2808.732246 Eh
Sum of electronic and thermal Energies -2808.720332 Eh
Sum of electronic and thermal Enthalpies -2808.719388 Eh
Sum of electronic and thermal Free Energies -2808.773141 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0007 -0.0033 0.0024 0.0042

Quadrupole moment

XX YY ZZ XY XZ YZ
-139.0335 -139.0242 -139.0087 -0.0017 -0.0011 -0.0001

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