GENERAL INFO

Title: /vacuum/metal_frag ZrCl5b3lyp
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/17651
Program: Gaussian 09 EM64L-G09RevD.01
Author: Besora, Maria
Formula: Cl 5 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: -1 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -2348.51483721 Eh
Zero-point correction 0.005616 Eh
Thermal correction to Energy 0.015316 Eh
Thermal correction to Enthalpy 0.016260 Eh
Thermal correction to Gibbs Free Energy -0.032858 Eh
Sum of electronic and zero-point Energies -2348.509221 Eh
Sum of electronic and thermal Energies -2348.499522 Eh
Sum of electronic and thermal Enthalpies -2348.498577 Eh
Sum of electronic and thermal Free Energies -2348.547695 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0001 0.0148 -0.0025 0.0150

Quadrupole moment

XX YY ZZ XY XZ YZ
-113.4350 -103.0703 -103.0268 0.0004 0.0011 -0.0099

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