GENERAL INFO

Title: /vacuum/complexes halcl3
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/17420
Program: Gaussian 09 EM64L-G09RevD.01
Author: Besora, Maria
Formula: H 1 Al 1 Cl 3
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: -1623.93547388 Eh
Zero-point correction 0.011298 Eh
Thermal correction to Energy 0.017140 Eh
Thermal correction to Enthalpy 0.018084 Eh
Thermal correction to Gibbs Free Energy -0.020054 Eh
Sum of electronic and zero-point Energies -1623.924176 Eh
Sum of electronic and thermal Energies -1623.918334 Eh
Sum of electronic and thermal Enthalpies -1623.917390 Eh
Sum of electronic and thermal Free Energies -1623.955528 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0000 -0.0027 -0.0641 0.0642

Quadrupole moment

XX YY ZZ XY XZ YZ
-68.0705 -68.0597 -59.7943 -0.0003 0.0004 0.0025

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