GENERAL INFO

Title: /vacuum/complexes ihgi2
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/16046
Program: Gaussian 09 EM64L-G09RevD.01
Author: Besora, Maria
Formula: I 3 Hg 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: -1 1

Full point group
Full point group C2V NOp 4

JOB |

Energies

Energy Value Units
SCF Done: -188.042222589 Eh
Zero-point correction 0.001142 Eh
Thermal correction to Energy 0.008600 Eh
Thermal correction to Enthalpy 0.009544 Eh
Thermal correction to Gibbs Free Energy -0.039427 Eh
Sum of electronic and zero-point Energies -188.041081 Eh
Sum of electronic and thermal Energies -188.033622 Eh
Sum of electronic and thermal Enthalpies -188.032678 Eh
Sum of electronic and thermal Free Energies -188.081650 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0000 0.0000 0.0068 0.0068

Quadrupole moment

XX YY ZZ XY XZ YZ
-92.3725 -116.5386 -116.5606 0.0000 0.0000 0.0000

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