GENERAL INFO

Title: COMeCOMe_M06-L
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/194601
Program: Gaussian 09 ES64L-G09RevE.01
Author: Chamkin, Aleksandr
Formula: C14H14FeO2
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: -1956.30145200 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.5574 1.3381 1.2605 1.9210

Quadrupole moment

XX YY ZZ XY XZ YZ
-105.3277 -107.5286 -115.6759 -8.9266 3.7830 13.3652

JOB |

Energies

Energy Value Units
SCF Done: -1956.30145200 Eh
Zero-point correction 0.244481 Eh
Thermal correction to Energy 0.260060 Eh
Thermal correction to Enthalpy 0.261005 Eh
Thermal correction to Gibbs Free Energy 0.201293 Eh
Sum of electronic and zero-point Energies -1956.056971 Eh
Sum of electronic and thermal Energies -1956.041392 Eh
Sum of electronic and thermal Enthalpies -1956.040447 Eh
Sum of electronic and thermal Free Energies -1956.100159 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.5574 1.3381 1.2605 1.9209

Quadrupole moment

XX YY ZZ XY XZ YZ
-105.3276 -107.5286 -115.6758 -8.9266 3.7830 13.3652

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