GENERAL INFO

Title: /vacuum/complexes ofenoincl2
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/16905
Program: Gaussian 09 EM64L-G09RevD.01
Author: Besora, Maria
Formula: C 4 H 4 Cl 2 In 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: -1152.15548788 Eh
Zero-point correction 0.073250 Eh
Thermal correction to Energy 0.082645 Eh
Thermal correction to Enthalpy 0.083590 Eh
Thermal correction to Gibbs Free Energy 0.035154 Eh
Sum of electronic and zero-point Energies -1152.082238 Eh
Sum of electronic and thermal Energies -1152.072842 Eh
Sum of electronic and thermal Enthalpies -1152.071898 Eh
Sum of electronic and thermal Free Energies -1152.120334 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.9853 -0.0054 -0.0006 3.9853

Quadrupole moment

XX YY ZZ XY XZ YZ
-37.6740 -58.1773 -63.2116 -0.0117 -0.0002 -0.0032

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