GENERAL INFO

Title: /vacuum/complexes omehgi2
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/16887
Program: Gaussian 09 EM64L-G09RevD.01
Author: Besora, Maria
Formula: C 1 H 3 I 2 Hg 1 O 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: -291.679599190 Eh
Zero-point correction 0.041000 Eh
Thermal correction to Energy 0.050167 Eh
Thermal correction to Enthalpy 0.051111 Eh
Thermal correction to Gibbs Free Energy -0.000872 Eh
Sum of electronic and zero-point Energies -291.638599 Eh
Sum of electronic and thermal Energies -291.629433 Eh
Sum of electronic and thermal Enthalpies -291.628488 Eh
Sum of electronic and thermal Free Energies -291.680471 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.3751 0.2533 0.1270 0.4701

Quadrupole moment

XX YY ZZ XY XZ YZ
-109.0040 -102.0315 -83.7402 3.0061 0.0695 0.5173

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