GENERAL INFO

Title: /vacuum/complexes icuch3_2
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/16051
Program: Gaussian 09 EM64L-G09RevD.01
Author: Besora, Maria
Formula: C 1 H 3 Cu 1 I 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 CS NOp 2

JOB |

Energies

Energy Value Units
SCF Done: -248.826145234 Eh
Zero-point correction 0.034944 Eh
Thermal correction to Energy 0.040361 Eh
Thermal correction to Enthalpy 0.041305 Eh
Thermal correction to Gibbs Free Energy 0.004433 Eh
Sum of electronic and zero-point Energies -248.791201 Eh
Sum of electronic and thermal Energies -248.785784 Eh
Sum of electronic and thermal Enthalpies -248.784840 Eh
Sum of electronic and thermal Free Energies -248.821713 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0009 1.6219 0.0000 1.6219

Quadrupole moment

XX YY ZZ XY XZ YZ
-47.9310 -71.0735 -47.9314 0.0051 0.0000 0.0000

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