GENERAL INFO

Title: /vacuum/complexes cchincl2
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/17095
Program: Gaussian 09 EM64L-G09RevD.01
Author: Besora, Maria
Formula: C 2 H 1 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 C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -999.139846055 Eh
Zero-point correction 0.020201 Eh
Thermal correction to Energy 0.027592 Eh
Thermal correction to Enthalpy 0.028537 Eh
Thermal correction to Gibbs Free Energy -0.014337 Eh
Sum of electronic and zero-point Energies -999.119645 Eh
Sum of electronic and thermal Energies -999.112254 Eh
Sum of electronic and thermal Enthalpies -999.111309 Eh
Sum of electronic and thermal Free Energies -999.154183 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.0123 -0.0023 0.0001 3.0123

Quadrupole moment

XX YY ZZ XY XZ YZ
-45.5808 -59.5753 -47.4055 -0.0065 0.0009 0.0000

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