GENERAL INFO

Title: r_M06-L
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/194616
Program: Gaussian 09 ES64L-G09RevE.01
Author: Chamkin, Aleksandr
Formula: C10H9IFe
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: -1948.18868483 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.5973 0.4347 -1.6180 1.7787

Quadrupole moment

XX YY ZZ XY XZ YZ
-105.2362 -93.2454 -96.7201 -0.7507 2.9554 0.9919

JOB |

Energies

Energy Value Units
SCF Done: -1948.18868483 Eh
Zero-point correction 0.158793 Eh
Thermal correction to Energy 0.168916 Eh
Thermal correction to Enthalpy 0.169860 Eh
Thermal correction to Gibbs Free Energy 0.120340 Eh
Sum of electronic and zero-point Energies -1948.029892 Eh
Sum of electronic and thermal Energies -1948.019769 Eh
Sum of electronic and thermal Enthalpies -1948.018825 Eh
Sum of electronic and thermal Free Energies -1948.068345 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.5972 0.4347 -1.6181 1.7787

Quadrupole moment

XX YY ZZ XY XZ YZ
-105.2362 -93.2454 -96.7202 -0.7507 2.9554 0.9919

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