GENERAL INFO

Title: /vacuum/complexes fenilclfeco4axial
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/16651
Program: Gaussian 09 EM64L-G09RevD.01
Author: Besora, Maria
Formula: C 10 H 4 Cl 1 Fe 1 O 4
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: -1268.64475167 Eh
Zero-point correction 0.113508 Eh
Thermal correction to Energy 0.129568 Eh
Thermal correction to Enthalpy 0.130512 Eh
Thermal correction to Gibbs Free Energy 0.066988 Eh
Sum of electronic and zero-point Energies -1268.531244 Eh
Sum of electronic and thermal Energies -1268.515184 Eh
Sum of electronic and thermal Enthalpies -1268.514240 Eh
Sum of electronic and thermal Free Energies -1268.577764 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.2844 -0.0311 0.0001 2.2846

Quadrupole moment

XX YY ZZ XY XZ YZ
-154.5636 -117.9489 -125.6097 0.5039 -0.0003 -0.0034

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