GENERAL INFO

Title: /vacuum/complexes omeincl2
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/16886
Program: Gaussian 09 EM64L-G09RevD.01
Author: Besora, Maria
Formula: C 1 H 3 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: 0 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -1037.54225195 Eh
Zero-point correction 0.043507 Eh
Thermal correction to Energy 0.051665 Eh
Thermal correction to Enthalpy 0.052609 Eh
Thermal correction to Gibbs Free Energy 0.006986 Eh
Sum of electronic and zero-point Energies -1037.498745 Eh
Sum of electronic and thermal Energies -1037.490587 Eh
Sum of electronic and thermal Enthalpies -1037.489643 Eh
Sum of electronic and thermal Free Energies -1037.535266 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.8778 -0.4772 0.0002 1.9375

Quadrupole moment

XX YY ZZ XY XZ YZ
-52.5382 -59.7939 -47.3040 -2.5208 0.0002 -0.0002

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