GENERAL INFO

Title: /vacuum/complexes clhgi2
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/16198
Program: Gaussian 09 EM64L-G09RevD.01
Author: Besora, Maria
Formula: Cl 1 I 2 Hg 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: -1 1

Full point group
Full point group C2V NOp 4

JOB |

Energies

Energy Value Units
SCF Done: -636.804092333 Eh
Zero-point correction 0.001526 Eh
Thermal correction to Energy 0.008692 Eh
Thermal correction to Enthalpy 0.009636 Eh
Thermal correction to Gibbs Free Energy -0.036956 Eh
Sum of electronic and zero-point Energies -636.802567 Eh
Sum of electronic and thermal Energies -636.795400 Eh
Sum of electronic and thermal Enthalpies -636.794456 Eh
Sum of electronic and thermal Free Energies -636.841048 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0000 0.0000 -2.2499 2.2499

Quadrupole moment

XX YY ZZ XY XZ YZ
-83.4200 -107.5215 -107.7170 0.0000 0.0000 0.0000

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