GENERAL INFO

Title: /vacuum/complexes fenilomefeco4axial
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/16605
Program: Gaussian 09 EM64L-G09RevD.01
Author: Besora, Maria
Formula: C 11 H 7 Fe 1 O 5
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: -923.570688220 Eh
Zero-point correction 0.155636 Eh
Thermal correction to Energy 0.173064 Eh
Thermal correction to Enthalpy 0.174008 Eh
Thermal correction to Gibbs Free Energy 0.107305 Eh
Sum of electronic and zero-point Energies -923.415053 Eh
Sum of electronic and thermal Energies -923.397624 Eh
Sum of electronic and thermal Enthalpies -923.396680 Eh
Sum of electronic and thermal Free Energies -923.463383 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.2333 1.0274 0.0000 5.3332

Quadrupole moment

XX YY ZZ XY XZ YZ
-137.2937 -120.0485 -126.1593 7.4432 -0.0023 -0.0022

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