GENERAL INFO

Title: /vacuum/complexes fenilhgi2
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/16135
Program: Gaussian 09 EM64L-G09RevD.01
Author: Besora, Maria
Formula: C 6 H 5 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: -408.211573982 Eh
Zero-point correction 0.090284 Eh
Thermal correction to Energy 0.101199 Eh
Thermal correction to Enthalpy 0.102143 Eh
Thermal correction to Gibbs Free Energy 0.045719 Eh
Sum of electronic and zero-point Energies -408.121290 Eh
Sum of electronic and thermal Energies -408.110375 Eh
Sum of electronic and thermal Enthalpies -408.109431 Eh
Sum of electronic and thermal Free Energies -408.165855 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.4308 3.9885 0.0000 5.2611

Quadrupole moment

XX YY ZZ XY XZ YZ
-128.8987 -131.2936 -110.7769 2.5807 0.0000 0.0000

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