GENERAL INFO

Title: zrcl5-H2eta1_aq
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/65336
Program: Gaussian 09 EM64L-G09RevD.01
Author: Morán, Lucía
Formula: H2Cl5Zr
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

Polarizable Continuum Model (PCM)
Model: PCM (using non-symmetric T matrix)
Atomic radii UFF
Solvent Water
Eps= 78.355300
Eps(inf)= 1.777849

JOB |

Energies

Energy Value Units
SCF Done: -2349.76981853 Eh
Zero-point correction 0.017487 Eh
Thermal correction to Energy 0.027164 Eh
Thermal correction to Enthalpy 0.028109 Eh
Thermal correction to Gibbs Free Energy -0.020465 Eh
Sum of electronic and zero-point Energies -2349.752332 Eh
Sum of electronic and thermal Energies -2349.742654 Eh
Sum of electronic and thermal Enthalpies -2349.741710 Eh
Sum of electronic and thermal Free Energies -2349.790284 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0719 0.2519 -4.3596 4.3675

Quadrupole moment

XX YY ZZ XY XZ YZ
-118.5664 -115.3063 -95.9818 0.0130 -0.2761 -0.4685

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