GENERAL INFO

Title: /vacuum/complexes fenilno2fecl3-bai
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/17041
Program: Gaussian 09 EM64L-G09RevD.01
Author: Besora, Maria
Formula: C 6 H 4 Cl 3 Fe 1 N 1 O 2
Calculation type: Single point Structure
Method(s): UB3LYP - Grimme-D3
Temperature 298.150 K
Pressure 1.00000 atm

ATOM INFO

Atomic coordinates [Å]

MOLECULAR INFO

Charge / Multiplicity: -2 5

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -1940.93881300 Eh
Zero-point correction 0.093608 Eh
Thermal correction to Energy 0.107523 Eh
Thermal correction to Enthalpy 0.108467 Eh
Thermal correction to Gibbs Free Energy 0.047592 Eh
Sum of electronic and zero-point Energies -1940.845205 Eh
Sum of electronic and thermal Energies -1940.831290 Eh
Sum of electronic and thermal Enthalpies -1940.830346 Eh
Sum of electronic and thermal Free Energies -1940.891221 Eh

Spin

S^2

S**2 before annihilation = 6.1063

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.4699 0.5323 -0.0135 5.4957

Quadrupole moment

XX YY ZZ XY XZ YZ
-235.3691 -139.5618 -137.9291 1.1632 -0.0298 0.0113

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