GENERAL INFO

Title: /vacuum/complexes ohhgi2
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/15941
Program: Gaussian 09 EM64L-G09RevD.01
Author: Besora, Maria
Formula: H 1 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: -252.376557661 Eh
Zero-point correction 0.013063 Eh
Thermal correction to Energy 0.020522 Eh
Thermal correction to Enthalpy 0.021466 Eh
Thermal correction to Gibbs Free Energy -0.025829 Eh
Sum of electronic and zero-point Energies -252.363494 Eh
Sum of electronic and thermal Energies -252.356036 Eh
Sum of electronic and thermal Enthalpies -252.355092 Eh
Sum of electronic and thermal Free Energies -252.402387 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.8759 -0.3404 -0.0003 0.9397

Quadrupole moment

XX YY ZZ XY XZ YZ
-100.9417 -95.3760 -77.3402 -3.5879 -0.0006 -0.0005

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