GENERAL INFO

Title: /vacuum/complexes omeZrCl5
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/16428
Program: Gaussian 09 EM64L-G09RevD.01
Author: Besora, Maria
Formula: C 1 H 3 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: -2 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -2463.64879957 Eh
Zero-point correction 0.046141 Eh
Thermal correction to Energy 0.059903 Eh
Thermal correction to Enthalpy 0.060847 Eh
Thermal correction to Gibbs Free Energy 0.003068 Eh
Sum of electronic and zero-point Energies -2463.602658 Eh
Sum of electronic and thermal Energies -2463.588897 Eh
Sum of electronic and thermal Enthalpies -2463.587953 Eh
Sum of electronic and thermal Free Energies -2463.645731 Eh

IR spectrum

Selected frequency :

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.2127 0.0028 -2.5268 4.0873

Quadrupole moment

XX YY ZZ XY XZ YZ
-136.3901 -143.0429 -137.1387 0.0063 -6.2125 -0.0009

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