GENERAL INFO

Title: /vacuum/complexes hehgi2
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/16982
Program: Gaussian 09 EM64L-G09RevD.01
Author: Besora, Maria
Formula: He 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: 0 1

Full point group
Full point group CS NOp 2

JOB |

Energies

Energy Value Units
SCF Done: -179.372513899 Eh
Zero-point correction 0.001194 Eh
Thermal correction to Energy 0.007693 Eh
Thermal correction to Enthalpy 0.008637 Eh
Thermal correction to Gibbs Free Energy -0.035726 Eh
Sum of electronic and zero-point Energies -179.371320 Eh
Sum of electronic and thermal Energies -179.364821 Eh
Sum of electronic and thermal Enthalpies -179.363876 Eh
Sum of electronic and thermal Free Energies -179.408239 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0000 -0.1214 0.0000 0.1214

Quadrupole moment

XX YY ZZ XY XZ YZ
-71.2164 -66.1764 -66.6199 0.0000 0.0000 0.0000

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