GENERAL INFO

Title: /vacuum/complexes brincl2
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/16235
Program: Gaussian 09 EM64L-G09RevD.01
Author: Besora, Maria
Formula: Br 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 CS NOp 2

JOB |

Energies

Energy Value Units
SCF Done: -935.820793479 Eh
Zero-point correction 0.002863 Eh
Thermal correction to Energy 0.009137 Eh
Thermal correction to Enthalpy 0.010081 Eh
Thermal correction to Gibbs Free Energy -0.031590 Eh
Sum of electronic and zero-point Energies -935.817930 Eh
Sum of electronic and thermal Energies -935.811657 Eh
Sum of electronic and thermal Enthalpies -935.810712 Eh
Sum of electronic and thermal Free Energies -935.852383 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0031 -0.0426 0.0000 0.0427

Quadrupole moment

XX YY ZZ XY XZ YZ
-50.4379 -61.1910 -61.5481 0.0018 0.0000 0.0000

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