GENERAL INFO

Title: n_M06-L
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/194624
Program: Gaussian 09 ES64L-G09RevE.01
Author: Chamkin, Aleksandr
Formula: C10H9FFe
Calculation type: Geometry optimization Minimum
Method(s): RM06L - Grimme-D3
Temperature 298.150 K
Pressure 1.00000 atm

ATOM INFO

Atomic coordinates [Å] (optimized)

MOLECULAR INFO

Charge / Multiplicity: 0 1

JOB |

Energies

Energy Value Units
SCF Done: -1750.17392940 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.1805 0.2572 -1.2635 1.3020

Quadrupole moment

XX YY ZZ XY XZ YZ
-81.9845 -70.2684 -75.6308 -0.4550 2.2562 1.1435

JOB |

Energies

Energy Value Units
SCF Done: -1750.17392940 Eh
Zero-point correction 0.161077 Eh
Thermal correction to Energy 0.170380 Eh
Thermal correction to Enthalpy 0.171324 Eh
Thermal correction to Gibbs Free Energy 0.126033 Eh
Sum of electronic and zero-point Energies -1750.012852 Eh
Sum of electronic and thermal Energies -1750.003550 Eh
Sum of electronic and thermal Enthalpies -1750.002605 Eh
Sum of electronic and thermal Free Energies -1750.047896 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.1805 0.2572 -1.2635 1.3020

Quadrupole moment

XX YY ZZ XY XZ YZ
-81.9845 -70.2684 -75.6308 -0.4550 2.2562 1.1435

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