GENERAL INFO

Title: /vacuum/complexes bpinfeco4axial
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/16720
Program: Gaussian 09 EM64L-G09RevD.01
Author: Besora, Maria
Formula: C 6 H 4 B 1 Fe 1 O 6
Calculation type: Single point Structure
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: -831.414561070 Eh
Zero-point correction 0.103366 Eh
Thermal correction to Energy 0.118047 Eh
Thermal correction to Enthalpy 0.118991 Eh
Thermal correction to Gibbs Free Energy 0.058071 Eh
Sum of electronic and zero-point Energies -831.311195 Eh
Sum of electronic and thermal Energies -831.296514 Eh
Sum of electronic and thermal Enthalpies -831.295570 Eh
Sum of electronic and thermal Free Energies -831.356491 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.1809 0.0260 -0.2246 5.1858

Quadrupole moment

XX YY ZZ XY XZ YZ
-99.3771 -109.4151 -104.6139 0.0696 -0.6854 -0.5676

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