GENERAL INFO

Title: m_M06-L
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/194626
Program: Gaussian 09 ES64L-G09RevE.01
Author: Chamkin, Aleksandr
Formula: C13H15FeNO
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: -1898.29841386 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.3100 -1.5150 -1.2460 3.0305

Quadrupole moment

XX YY ZZ XY XZ YZ
-97.4111 -96.2374 -101.4026 6.3437 -6.5369 -7.5817

JOB |

Energies

Energy Value Units
SCF Done: -1898.29841386 Eh
Zero-point correction 0.252736 Eh
Thermal correction to Energy 0.267378 Eh
Thermal correction to Enthalpy 0.268323 Eh
Thermal correction to Gibbs Free Energy 0.209958 Eh
Sum of electronic and zero-point Energies -1898.045678 Eh
Sum of electronic and thermal Energies -1898.031035 Eh
Sum of electronic and thermal Enthalpies -1898.030091 Eh
Sum of electronic and thermal Free Energies -1898.088456 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.3100 -1.5150 -1.2460 3.0305

Quadrupole moment

XX YY ZZ XY XZ YZ
-97.4110 -96.2374 -101.4025 6.3437 -6.5369 -7.5816

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