GENERAL INFO

Title: /vacuum/complexes nme3hgi2
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/16925
Program: Gaussian 09 EM64L-G09RevD.01
Author: Besora, Maria
Formula: C 3 H 9 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: 0 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -350.978359840 Eh
Zero-point correction 0.124269 Eh
Thermal correction to Energy 0.136110 Eh
Thermal correction to Enthalpy 0.137055 Eh
Thermal correction to Gibbs Free Energy 0.080045 Eh
Sum of electronic and zero-point Energies -350.854091 Eh
Sum of electronic and thermal Energies -350.842250 Eh
Sum of electronic and thermal Enthalpies -350.841305 Eh
Sum of electronic and thermal Free Energies -350.898315 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.2075 4.9073 0.0000 4.9116

Quadrupole moment

XX YY ZZ XY XZ YZ
-103.6308 -85.4918 -91.3562 0.6942 0.0002 -0.0002

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