GENERAL INFO

Title: /vacuum/complexes h2ohgi2
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/16090
Program: Gaussian 09 EM64L-G09RevD.01
Author: Besora, Maria
Formula: H 2 I 2 Hg 1 O 1
Calculation type: Single point TS
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: -252.898990989 Eh
Zero-point correction 0.024245 Eh
Thermal correction to Energy 0.032897 Eh
Thermal correction to Enthalpy 0.033841 Eh
Thermal correction to Gibbs Free Energy -0.015543 Eh
Sum of electronic and zero-point Energies -252.874746 Eh
Sum of electronic and thermal Energies -252.866094 Eh
Sum of electronic and thermal Enthalpies -252.865150 Eh
Sum of electronic and thermal Free Energies -252.914534 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.0776 2.4195 0.0000 3.1891

Quadrupole moment

XX YY ZZ XY XZ YZ
-69.3934 -66.5112 -78.9712 -6.8640 0.0000 0.0000

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