GENERAL INFO

Title: /vacuum/complexes ohincl2
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/15940
Program: Gaussian 09 EM64L-G09RevD.01
Author: Besora, Maria
Formula: H 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: 0 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -998.238716723 Eh
Zero-point correction 0.015057 Eh
Thermal correction to Energy 0.021283 Eh
Thermal correction to Enthalpy 0.022228 Eh
Thermal correction to Gibbs Free Energy -0.017441 Eh
Sum of electronic and zero-point Energies -998.223660 Eh
Sum of electronic and thermal Energies -998.217433 Eh
Sum of electronic and thermal Enthalpies -998.216489 Eh
Sum of electronic and thermal Free Energies -998.256158 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.2776 1.2226 0.0000 1.7683

Quadrupole moment

XX YY ZZ XY XZ YZ
-51.0478 -48.6211 -41.1691 -4.8562 -0.0011 0.0018

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