GENERAL INFO

Title: /vacuum/complexes pme3ZrCl5
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/16359
Program: Gaussian 09 EM64L-G09RevD.01
Author: Besora, Maria
Formula: C 3 H 9 Cl 5 P 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: -2809.65297993 Eh
Zero-point correction 0.120646 Eh
Thermal correction to Energy 0.138545 Eh
Thermal correction to Enthalpy 0.139489 Eh
Thermal correction to Gibbs Free Energy 0.072688 Eh
Sum of electronic and zero-point Energies -2809.532334 Eh
Sum of electronic and thermal Energies -2809.514435 Eh
Sum of electronic and thermal Enthalpies -2809.513491 Eh
Sum of electronic and thermal Free Energies -2809.580292 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
7.9747 -0.1061 -0.1566 7.9769

Quadrupole moment

XX YY ZZ XY XZ YZ
-135.6443 -147.4446 -147.3575 -0.4194 -0.6063 0.0332

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