GENERAL INFO

Title: /vacuum/complexes pcl3hgi2
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/16868
Program: Gaussian 09 EM64L-G09RevD.01
Author: Besora, Maria
Formula: Cl 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: -1898.46563778 Eh
Zero-point correction 0.005912 Eh
Thermal correction to Energy 0.017579 Eh
Thermal correction to Enthalpy 0.018523 Eh
Thermal correction to Gibbs Free Energy -0.043004 Eh
Sum of electronic and zero-point Energies -1898.459726 Eh
Sum of electronic and thermal Energies -1898.448059 Eh
Sum of electronic and thermal Enthalpies -1898.447115 Eh
Sum of electronic and thermal Free Energies -1898.508642 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0352 0.5247 0.0000 0.5258

Quadrupole moment

XX YY ZZ XY XZ YZ
-121.1651 -120.8266 -117.2329 0.8516 0.0000 0.0000

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