GENERAL INFO

Title: /vacuum/complexes fenilclhgi2
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/17057
Program: Gaussian 09 EM64L-G09RevD.01
Author: Besora, Maria
Formula: C 6 H 4 Cl 1 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 CS NOp 2

JOB |

Energies

Energy Value Units
SCF Done: -867.811170369 Eh
Zero-point correction 0.080660 Eh
Thermal correction to Energy 0.092841 Eh
Thermal correction to Enthalpy 0.093786 Eh
Thermal correction to Gibbs Free Energy 0.033730 Eh
Sum of electronic and zero-point Energies -867.730510 Eh
Sum of electronic and thermal Energies -867.718329 Eh
Sum of electronic and thermal Enthalpies -867.717385 Eh
Sum of electronic and thermal Free Energies -867.777440 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.3554 -1.6856 0.0000 4.6701

Quadrupole moment

XX YY ZZ XY XZ YZ
-150.1561 -159.2005 -122.0669 11.6013 0.0000 0.0000

Report data Creative Commons License
This HTML file Creative Commons License