GENERAL INFO

Title: /vacuum/complexes imidazolhgi2
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/16963
Program: Gaussian 09 EM64L-G09RevD.01
Author: Besora, Maria
Formula: C 3 H 4 I 2 Hg 1 N 2
Calculation type: Single point Structure
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 C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -402.716059852 Eh
Zero-point correction 0.073798 Eh
Thermal correction to Energy 0.084231 Eh
Thermal correction to Enthalpy 0.085175 Eh
Thermal correction to Gibbs Free Energy 0.030182 Eh
Sum of electronic and zero-point Energies -402.642262 Eh
Sum of electronic and thermal Energies -402.631829 Eh
Sum of electronic and thermal Enthalpies -402.630885 Eh
Sum of electronic and thermal Free Energies -402.685878 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.5144 7.8529 0.0024 7.9976

Quadrupole moment

XX YY ZZ XY XZ YZ
-100.9923 -64.9442 -98.2445 -7.2647 -0.0065 0.0177

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