GENERAL INFO

Title: imnh2-ZrCl5
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/33925
Program: Gaussian 09 EM64L-G09RevD.01
Author: Morán, Lucía
Formula: C3H4Cl5N2Zr
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: -2574.75199997 Eh
Zero-point correction 0.079514 Eh
Thermal correction to Energy 0.094262 Eh
Thermal correction to Enthalpy 0.095206 Eh
Thermal correction to Gibbs Free Energy 0.034798 Eh
Sum of electronic and zero-point Energies -2574.672486 Eh
Sum of electronic and thermal Energies -2574.657738 Eh
Sum of electronic and thermal Enthalpies -2574.656794 Eh
Sum of electronic and thermal Free Energies -2574.717202 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-10.1164 0.0003 0.0006 10.1164

Quadrupole moment

XX YY ZZ XY XZ YZ
-120.7946 -136.1366 -147.5764 0.0091 -0.0002 0.0219

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