GENERAL INFO

Title: /vacuum/complexes ph3hgi2
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/15913
Program: Gaussian 09 EM64L-G09RevD.01
Author: Besora, Maria
Formula: H 3 I 2 Hg 1 P 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 CS NOp 2

JOB |

Energies

Energy Value Units
SCF Done: -519.613266807 Eh
Zero-point correction 0.026311 Eh
Thermal correction to Energy 0.035962 Eh
Thermal correction to Enthalpy 0.036906 Eh
Thermal correction to Gibbs Free Energy -0.017272 Eh
Sum of electronic and zero-point Energies -519.586956 Eh
Sum of electronic and thermal Energies -519.577305 Eh
Sum of electronic and thermal Enthalpies -519.576360 Eh
Sum of electronic and thermal Free Energies -519.630539 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1237 -2.8826 0.0000 2.8852

Quadrupole moment

XX YY ZZ XY XZ YZ
-88.6710 -73.3301 -80.2789 0.9669 0.0000 0.0000

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