GENERAL INFO

Title: /vacuum/complexes nchalcl3
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/17376
Program: Gaussian 09 EM64L-G09RevD.01
Author: Besora, Maria
Formula: C 1 H 1 Al 1 Cl 3 N 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: -1716.69320947 Eh
Zero-point correction 0.023542 Eh
Thermal correction to Energy 0.031920 Eh
Thermal correction to Enthalpy 0.032864 Eh
Thermal correction to Gibbs Free Energy -0.011379 Eh
Sum of electronic and zero-point Energies -1716.669667 Eh
Sum of electronic and thermal Energies -1716.661290 Eh
Sum of electronic and thermal Enthalpies -1716.660346 Eh
Sum of electronic and thermal Free Energies -1716.704588 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.3464 0.1509 8.0669 8.0758

Quadrupole moment

XX YY ZZ XY XZ YZ
-69.1868 -69.2378 -35.2745 0.0266 1.4445 0.6357

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