GENERAL INFO

Title: /vacuum/complexes nhcalcl3
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/17307
Program: Gaussian 09 EM64L-G09RevD.01
Author: Besora, Maria
Formula: C 3 H 4 Al 1 Cl 3 N 2
Calculation type: Single point Structure
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: -1849.50507412 Eh
Zero-point correction 0.079573 Eh
Thermal correction to Energy 0.089817 Eh
Thermal correction to Enthalpy 0.090761 Eh
Thermal correction to Gibbs Free Energy 0.039722 Eh
Sum of electronic and zero-point Energies -1849.425502 Eh
Sum of electronic and thermal Energies -1849.415257 Eh
Sum of electronic and thermal Enthalpies -1849.414313 Eh
Sum of electronic and thermal Free Energies -1849.465352 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-10.1916 -0.5821 0.0019 10.2082

Quadrupole moment

XX YY ZZ XY XZ YZ
-65.9265 -76.7981 -91.2045 1.5412 -0.0323 -0.0345

Report data Creative Commons License
This HTML file Creative Commons License