GENERAL INFO

Title: /vacuum/complexes cchalcl3
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/16703
Program: Gaussian 09 EM64L-G09RevD.01
Author: Besora, Maria
Formula: C 2 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: -1700.11036886 Eh
Zero-point correction 0.022740 Eh
Thermal correction to Energy 0.031074 Eh
Thermal correction to Enthalpy 0.032018 Eh
Thermal correction to Gibbs Free Energy -0.011897 Eh
Sum of electronic and zero-point Energies -1700.087629 Eh
Sum of electronic and thermal Energies -1700.079295 Eh
Sum of electronic and thermal Enthalpies -1700.078351 Eh
Sum of electronic and thermal Free Energies -1700.122266 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.4914 -0.0015 0.0000 1.4914

Quadrupole moment

XX YY ZZ XY XZ YZ
-70.1248 -78.7355 -78.7293 0.0198 0.0038 -0.0005

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