GENERAL INFO

Title: /vacuum/complexes coincl2
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/16159
Program: Gaussian 09 EM64L-G09RevD.01
Author: Besora, Maria
Formula: C 1 Cl 2 In 1 O 1
Calculation type: Single point TS
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: -1035.40353686 Eh
Zero-point correction 0.009240 Eh
Thermal correction to Energy 0.016590 Eh
Thermal correction to Enthalpy 0.017535 Eh
Thermal correction to Gibbs Free Energy -0.025851 Eh
Sum of electronic and zero-point Energies -1035.394297 Eh
Sum of electronic and thermal Energies -1035.386946 Eh
Sum of electronic and thermal Enthalpies -1035.386002 Eh
Sum of electronic and thermal Free Energies -1035.429388 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0024 2.7391 -0.0025 2.7391

Quadrupole moment

XX YY ZZ XY XZ YZ
-45.6937 -34.4322 -41.5398 0.0116 0.0000 0.0009

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