GENERAL INFO

Title: /vacuum/complexes ch3-incl2
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/16216
Program: Gaussian 09 EM64L-G09RevD.01
Author: Besora, Maria
Formula: C 1 H 3 Cl 2 In 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: 0 1

Full point group
Full point group CS NOp 2

JOB |

Energies

Energy Value Units
SCF Done: -962.311434155 Eh
Zero-point correction 0.037861 Eh
Thermal correction to Energy 0.044941 Eh
Thermal correction to Enthalpy 0.045885 Eh
Thermal correction to Gibbs Free Energy 0.002473 Eh
Sum of electronic and zero-point Energies -962.273573 Eh
Sum of electronic and thermal Energies -962.266493 Eh
Sum of electronic and thermal Enthalpies -962.265549 Eh
Sum of electronic and thermal Free Energies -962.308961 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0174 3.8602 0.0000 3.8602

Quadrupole moment

XX YY ZZ XY XZ YZ
-42.2195 -47.3622 -55.7008 0.0431 0.0000 0.0000

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