GENERAL INFO

Title: /vacuum/complexes fhgi2
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/16122
Program: Gaussian 09 EM64L-G09RevD.01
Author: Besora, Maria
Formula: F 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: -276.417194888 Eh
Zero-point correction 0.001996 Eh
Thermal correction to Energy 0.008890 Eh
Thermal correction to Enthalpy 0.009834 Eh
Thermal correction to Gibbs Free Energy -0.035563 Eh
Sum of electronic and zero-point Energies -276.415199 Eh
Sum of electronic and thermal Energies -276.408305 Eh
Sum of electronic and thermal Enthalpies -276.407360 Eh
Sum of electronic and thermal Free Energies -276.452758 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0000 0.0000 -2.3036 2.3036

Quadrupole moment

XX YY ZZ XY XZ YZ
-74.5365 -99.3702 -96.5885 0.0000 0.0000 0.0000

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