GENERAL INFO

Title: c_M06-L
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/194646
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: -1729.56179868 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.2248 -0.0599 0.2784 0.3629

Quadrupole moment

XX YY ZZ XY XZ YZ
-91.8951 -80.4317 -80.0954 0.0393 -0.4971 -0.0780

JOB |

Energies

Energy Value Units
SCF Done: -1729.56179868 Eh
Zero-point correction 0.226031 Eh
Thermal correction to Energy 0.237431 Eh
Thermal correction to Enthalpy 0.238375 Eh
Thermal correction to Gibbs Free Energy 0.188393 Eh
Sum of electronic and zero-point Energies -1729.335768 Eh
Sum of electronic and thermal Energies -1729.324368 Eh
Sum of electronic and thermal Enthalpies -1729.323424 Eh
Sum of electronic and thermal Free Energies -1729.373406 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.2248 -0.0599 0.2784 0.3629

Quadrupole moment

XX YY ZZ XY XZ YZ
-91.8951 -80.4316 -80.0954 0.0393 -0.4971 -0.0780

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