GENERAL INFO

Title: /vacuum/complexes nh2alcl3
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/16518
Program: Gaussian 09 EM64L-G09RevD.01
Author: Besora, Maria
Formula: H 2 Al 1 Cl 3 N 1
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: -1 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -1679.32863609 Eh
Zero-point correction 0.028948 Eh
Thermal correction to Energy 0.036205 Eh
Thermal correction to Enthalpy 0.037149 Eh
Thermal correction to Gibbs Free Energy -0.003947 Eh
Sum of electronic and zero-point Energies -1679.299688 Eh
Sum of electronic and thermal Energies -1679.292431 Eh
Sum of electronic and thermal Enthalpies -1679.291487 Eh
Sum of electronic and thermal Free Energies -1679.332583 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0217 0.6410 1.7013 1.8182

Quadrupole moment

XX YY ZZ XY XZ YZ
-72.3730 -75.8763 -63.7167 -0.0465 -0.0070 2.7647

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