GENERAL INFO

Title: /vacuum/complexes chch2hgi2
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/17077
Program: Gaussian 09 EM64L-G09RevD.01
Author: Besora, Maria
Formula: C 2 H 3 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 CS NOp 2

JOB |

Energies

Energy Value Units
SCF Done: -254.542126820 Eh
Zero-point correction 0.041910 Eh
Thermal correction to Energy 0.050519 Eh
Thermal correction to Enthalpy 0.051463 Eh
Thermal correction to Gibbs Free Energy 0.001186 Eh
Sum of electronic and zero-point Energies -254.500217 Eh
Sum of electronic and thermal Energies -254.491608 Eh
Sum of electronic and thermal Enthalpies -254.490664 Eh
Sum of electronic and thermal Free Energies -254.540940 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.9938 4.3032 0.0000 4.4164

Quadrupole moment

XX YY ZZ XY XZ YZ
-112.2438 -95.0803 -86.4762 -4.7792 0.0000 0.0000

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