GENERAL INFO

Title: /vacuum/complexes fenilomehgi2
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/17019
Program: Gaussian 09 EM64L-G09RevD.01
Author: Besora, Maria
Formula: C 7 H 7 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: -1 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -522.740635369 Eh
Zero-point correction 0.123018 Eh
Thermal correction to Energy 0.136527 Eh
Thermal correction to Enthalpy 0.137471 Eh
Thermal correction to Gibbs Free Energy 0.074892 Eh
Sum of electronic and zero-point Energies -522.617617 Eh
Sum of electronic and thermal Energies -522.604108 Eh
Sum of electronic and thermal Enthalpies -522.603164 Eh
Sum of electronic and thermal Free Energies -522.665743 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.4977 -2.5107 0.0002 6.9659

Quadrupole moment

XX YY ZZ XY XZ YZ
-142.0304 -145.9394 -122.3142 7.8789 0.0169 0.0021

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