GENERAL INFO

Title: /vacuum/complexes ozncl3
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/15925
Program: Gaussian 09 EM64L-G09RevD.01
Author: Besora, Maria
Formula: Cl 3 O 1 Zn 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: -3 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -1682.87053915 Eh
Zero-point correction 0.003884 Eh
Thermal correction to Energy 0.012140 Eh
Thermal correction to Enthalpy 0.013085 Eh
Thermal correction to Gibbs Free Energy -0.031787 Eh
Sum of electronic and zero-point Energies -1682.866655 Eh
Sum of electronic and thermal Energies -1682.858399 Eh
Sum of electronic and thermal Enthalpies -1682.857455 Eh
Sum of electronic and thermal Free Energies -1682.902326 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.4969 -0.0152 -4.6223 4.6489

Quadrupole moment

XX YY ZZ XY XZ YZ
-126.4796 -128.7265 -130.8860 0.1495 0.3294 0.0442

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