GENERAL INFO

Title: /vacuum/complexes fenilfeco4axial
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/17501
Program: Gaussian 09 EM64L-G09RevD.01
Author: Besora, Maria
Formula: C 10 H 5 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: -809.042812613 Eh
Zero-point correction 0.123009 Eh
Thermal correction to Energy 0.137800 Eh
Thermal correction to Enthalpy 0.138745 Eh
Thermal correction to Gibbs Free Energy 0.078651 Eh
Sum of electronic and zero-point Energies -808.919804 Eh
Sum of electronic and thermal Energies -808.905012 Eh
Sum of electronic and thermal Enthalpies -808.904068 Eh
Sum of electronic and thermal Free Energies -808.964161 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.0006 -0.0522 0.0001 2.0013

Quadrupole moment

XX YY ZZ XY XZ YZ
-120.2013 -107.8847 -114.6432 0.3627 0.0002 -0.0030

Report data Creative Commons License
This HTML file Creative Commons License