GENERAL INFO

Title: /vacuum/complexes igacl3
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/16047
Program: Gaussian 09 EM64L-G09RevD.01
Author: Besora, Maria
Formula: Cl 3 Ga 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 C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -1394.41157153 Eh
Zero-point correction 0.003978 Eh
Thermal correction to Energy 0.012101 Eh
Thermal correction to Enthalpy 0.013045 Eh
Thermal correction to Gibbs Free Energy -0.032960 Eh
Sum of electronic and zero-point Energies -1394.407594 Eh
Sum of electronic and thermal Energies -1394.399471 Eh
Sum of electronic and thermal Enthalpies -1394.398526 Eh
Sum of electronic and thermal Free Energies -1394.444531 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.8323 0.0014 -0.0001 2.8323

Quadrupole moment

XX YY ZZ XY XZ YZ
-90.6206 -86.3764 -86.3679 -0.0091 -0.0001 -0.0002

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