GENERAL INFO

Title: /vacuum/metal_frag hgi2b3lyp
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/17643
Program: Gaussian 09 EM64L-G09RevD.01
Author: Besora, Maria
Formula: 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: 0 1

Full point group
Full point group C2V NOp 4

JOB |

Energies

Energy Value Units
SCF Done: -176.464071702 Eh
Zero-point correction 0.000927 Eh
Thermal correction to Energy 0.005792 Eh
Thermal correction to Enthalpy 0.006736 Eh
Thermal correction to Gibbs Free Energy -0.029518 Eh
Sum of electronic and zero-point Energies -176.463145 Eh
Sum of electronic and thermal Energies -176.458280 Eh
Sum of electronic and thermal Enthalpies -176.457336 Eh
Sum of electronic and thermal Free Energies -176.493590 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0000 0.0000 0.0345 0.0345

Quadrupole moment

XX YY ZZ XY XZ YZ
-65.5234 -69.9836 -65.5221 0.0000 0.0000 0.0000

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