GENERAL INFO

Title: /vacuum/complexes smeZrCl5
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/16292
Program: Gaussian 09 EM64L-G09RevD.01
Author: Besora, Maria
Formula: C 1 H 3 Cl 5 S 1 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: -2786.61168893 Eh
Zero-point correction 0.043982 Eh
Thermal correction to Energy 0.058140 Eh
Thermal correction to Enthalpy 0.059084 Eh
Thermal correction to Gibbs Free Energy 0.000280 Eh
Sum of electronic and zero-point Energies -2786.567707 Eh
Sum of electronic and thermal Energies -2786.553549 Eh
Sum of electronic and thermal Enthalpies -2786.552605 Eh
Sum of electronic and thermal Free Energies -2786.611409 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.6411 -0.2472 -0.0005 2.6527

Quadrupole moment

XX YY ZZ XY XZ YZ
-147.8655 -150.1147 -148.1779 -2.1768 -0.0011 -0.0003

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