GENERAL INFO

Title: MeMe_M06-L
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/194609
Program: Gaussian 09 ES64L-G09RevE.01
Author: Chamkin, Aleksandr
Formula: C12H14Fe
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: -1729.56825915 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0104 -0.0736 -0.1506 0.1680

Quadrupole moment

XX YY ZZ XY XZ YZ
-91.0532 -80.1223 -80.6366 -0.8883 1.2004 -0.1795

JOB |

Energies

Energy Value Units
SCF Done: -1729.56825915 Eh
Zero-point correction 0.225224 Eh
Thermal correction to Energy 0.236911 Eh
Thermal correction to Enthalpy 0.237856 Eh
Thermal correction to Gibbs Free Energy 0.187635 Eh
Sum of electronic and zero-point Energies -1729.343035 Eh
Sum of electronic and thermal Energies -1729.331348 Eh
Sum of electronic and thermal Enthalpies -1729.330404 Eh
Sum of electronic and thermal Free Energies -1729.380625 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0105 -0.0736 -0.1507 0.1680

Quadrupole moment

XX YY ZZ XY XZ YZ
-91.0532 -80.1223 -80.6366 -0.8883 1.2004 -0.1795

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