GENERAL INFO

Title: e_M06-L
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/194642
Program: Gaussian 09 ES64L-G09RevE.01
Author: Chamkin, Aleksandr
Formula: C16H13IFe
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: -2179.29908409 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.2442 0.4051 -2.2334 2.2829

Quadrupole moment

XX YY ZZ XY XZ YZ
-140.9925 -124.3078 -142.5254 0.1312 3.3939 3.6714

JOB |

Energies

Energy Value Units
SCF Done: -2179.29908409 Eh
Zero-point correction 0.239757 Eh
Thermal correction to Energy 0.254570 Eh
Thermal correction to Enthalpy 0.255514 Eh
Thermal correction to Gibbs Free Energy 0.194748 Eh
Sum of electronic and zero-point Energies -2179.059328 Eh
Sum of electronic and thermal Energies -2179.044514 Eh
Sum of electronic and thermal Enthalpies -2179.043570 Eh
Sum of electronic and thermal Free Energies -2179.104336 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.2441 0.4051 -2.2334 2.2829

Quadrupole moment

XX YY ZZ XY XZ YZ
-140.9925 -124.3078 -142.5255 0.1312 3.3939 3.6713

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