GENERAL INFO

Title: /vacuum/complexes nh2hgi2
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/16944
Program: Gaussian 09 EM64L-G09RevD.01
Author: Besora, Maria
Formula: H 2 I 2 Hg 1 N 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: -232.501563538 Eh
Zero-point correction 0.025392 Eh
Thermal correction to Energy 0.033174 Eh
Thermal correction to Enthalpy 0.034118 Eh
Thermal correction to Gibbs Free Energy -0.014234 Eh
Sum of electronic and zero-point Energies -232.476172 Eh
Sum of electronic and thermal Energies -232.468390 Eh
Sum of electronic and thermal Enthalpies -232.467446 Eh
Sum of electronic and thermal Free Energies -232.515797 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.4618 1.9035 1.3708 2.3907

Quadrupole moment

XX YY ZZ XY XZ YZ
-104.9252 -90.6675 -79.5335 -0.2409 -0.2025 5.5924

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