GENERAL INFO

Title: /vacuum/complexes ch3-hgi2
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/16217
Program: Gaussian 09 EM64L-G09RevD.01
Author: Besora, Maria
Formula: C 1 H 3 I 2 Hg 1
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: -1 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -216.465568786 Eh
Zero-point correction 0.036234 Eh
Thermal correction to Energy 0.044398 Eh
Thermal correction to Enthalpy 0.045342 Eh
Thermal correction to Gibbs Free Energy -0.006024 Eh
Sum of electronic and zero-point Energies -216.429334 Eh
Sum of electronic and thermal Energies -216.421171 Eh
Sum of electronic and thermal Enthalpies -216.420227 Eh
Sum of electronic and thermal Free Energies -216.471593 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0078 3.8967 0.0001 3.8967

Quadrupole moment

XX YY ZZ XY XZ YZ
-109.4113 -89.0052 -78.9887 -0.0103 0.0000 0.0003

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