GENERAL INFO

Title: /vacuum/complexes fenilclZrCl5
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/16635
Program: Gaussian 09 EM64L-G09RevD.01
Author: Besora, Maria
Formula: C 6 H 4 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: -3039.73355073 Eh
Zero-point correction 0.084572 Eh
Thermal correction to Energy 0.101628 Eh
Thermal correction to Enthalpy 0.102572 Eh
Thermal correction to Gibbs Free Energy 0.036101 Eh
Sum of electronic and zero-point Energies -3039.648978 Eh
Sum of electronic and thermal Energies -3039.631923 Eh
Sum of electronic and thermal Enthalpies -3039.630978 Eh
Sum of electronic and thermal Free Energies -3039.697450 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.9836 0.0003 0.0000 6.9836

Quadrupole moment

XX YY ZZ XY XZ YZ
-228.0905 -170.2645 -175.8647 0.0013 0.0004 -0.0010

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