GENERAL INFO

Title: /vacuum/complexes ofenoZrCl5
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/16450
Program: Gaussian 09 EM64L-G09RevD.01
Author: Besora, Maria
Formula: C 4 H 4 Cl 5 O 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: -1 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -2578.56146391 Eh
Zero-point correction 0.077019 Eh
Thermal correction to Energy 0.092031 Eh
Thermal correction to Enthalpy 0.092975 Eh
Thermal correction to Gibbs Free Energy 0.031542 Eh
Sum of electronic and zero-point Energies -2578.484445 Eh
Sum of electronic and thermal Energies -2578.469433 Eh
Sum of electronic and thermal Enthalpies -2578.468488 Eh
Sum of electronic and thermal Free Energies -2578.529922 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.7219 0.0002 -0.0003 5.7219

Quadrupole moment

XX YY ZZ XY XZ YZ
-127.1715 -136.9405 -144.9253 -0.0011 -0.0003 0.0036

Report data Creative Commons License
This HTML file Creative Commons License