GENERAL INFO

Title: /vacuum/complexes brzncl3
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/16229
Program: Gaussian 09 EM64L-G09RevD.01
Author: Besora, Maria
Formula: Br 1 Cl 3 Zn 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: -1621.40048904 Eh
Zero-point correction 0.003085 Eh
Thermal correction to Energy 0.011777 Eh
Thermal correction to Enthalpy 0.012721 Eh
Thermal correction to Gibbs Free Energy -0.034590 Eh
Sum of electronic and zero-point Energies -1621.397404 Eh
Sum of electronic and thermal Energies -1621.388712 Eh
Sum of electronic and thermal Enthalpies -1621.387768 Eh
Sum of electronic and thermal Free Energies -1621.435079 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.6819 -0.0038 0.0012 2.6819

Quadrupole moment

XX YY ZZ XY XZ YZ
-106.5159 -101.1486 -101.1308 0.0035 -0.0043 0.0031

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