GENERAL INFO

Title: /vacuum/complexes hhgi2
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/16065
Program: Gaussian 09 EM64L-G09RevD.01
Author: Besora, Maria
Formula: H 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: -177.143799931 Eh
Zero-point correction 0.006123 Eh
Thermal correction to Energy 0.012039 Eh
Thermal correction to Enthalpy 0.012984 Eh
Thermal correction to Gibbs Free Energy -0.029608 Eh
Sum of electronic and zero-point Energies -177.137677 Eh
Sum of electronic and thermal Energies -177.131760 Eh
Sum of electronic and thermal Enthalpies -177.130816 Eh
Sum of electronic and thermal Free Energies -177.173408 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0000 0.0000 2.7714 2.7714

Quadrupole moment

XX YY ZZ XY XZ YZ
-72.5545 -101.3126 -80.8810 0.0000 0.0000 0.0000

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