GENERAL INFO

Title: /vacuum/complexes fenilno2alcl3
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/16634
Program: Gaussian 09 EM64L-G09RevD.01
Author: Besora, Maria
Formula: C 6 H 4 Al 1 Cl 3 N 1 O 2
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: -2059.54050515 Eh
Zero-point correction 0.097138 Eh
Thermal correction to Energy 0.109717 Eh
Thermal correction to Enthalpy 0.110662 Eh
Thermal correction to Gibbs Free Energy 0.055392 Eh
Sum of electronic and zero-point Energies -2059.443367 Eh
Sum of electronic and thermal Energies -2059.430788 Eh
Sum of electronic and thermal Enthalpies -2059.429843 Eh
Sum of electronic and thermal Free Energies -2059.485113 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.5135 0.0000 -0.1296 3.5159

Quadrupole moment

XX YY ZZ XY XZ YZ
-178.5362 -115.0452 -117.6817 0.0000 0.0345 0.0000

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