GENERAL INFO

Title: PhPh_M06-L
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/194607
Program: Gaussian 09 ES64L-G09RevE.01
Author: Chamkin, Aleksandr
Formula: C22H18Fe
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: -2113.13842558 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0300 0.5670 -0.0555 0.5705

Quadrupole moment

XX YY ZZ XY XZ YZ
-147.6677 -129.4495 -133.5886 0.0948 8.9850 -0.0116

JOB |

Energies

Energy Value Units
SCF Done: -2113.13842558 Eh
Zero-point correction 0.332477 Eh
Thermal correction to Energy 0.349826 Eh
Thermal correction to Enthalpy 0.350770 Eh
Thermal correction to Gibbs Free Energy 0.287199 Eh
Sum of electronic and zero-point Energies -2112.805949 Eh
Sum of electronic and thermal Energies -2112.788599 Eh
Sum of electronic and thermal Enthalpies -2112.787655 Eh
Sum of electronic and thermal Free Energies -2112.851226 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0300 0.5670 -0.0555 0.5705

Quadrupole moment

XX YY ZZ XY XZ YZ
-147.6676 -129.4496 -133.5886 0.0948 8.9850 -0.0116

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