GENERAL INFO

Title: /vacuum/complexes ofenohgi2
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/16906
Program: Gaussian 09 EM64L-G09RevD.01
Author: Besora, Maria
Formula: C 4 H 4 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: 0 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -406.506516426 Eh
Zero-point correction 0.071645 Eh
Thermal correction to Energy 0.082404 Eh
Thermal correction to Enthalpy 0.083348 Eh
Thermal correction to Gibbs Free Energy 0.025994 Eh
Sum of electronic and zero-point Energies -406.434871 Eh
Sum of electronic and thermal Energies -406.424113 Eh
Sum of electronic and thermal Enthalpies -406.423169 Eh
Sum of electronic and thermal Free Energies -406.480522 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0010 2.0913 -0.0002 2.0913

Quadrupole moment

XX YY ZZ XY XZ YZ
-96.8013 -86.0617 -97.9962 -0.0083 0.0152 0.0014

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