GENERAL INFO

Title: i_M06-L
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/194634
Program: Gaussian 09 ES64L-G09RevE.01
Author: Chamkin, Aleksandr
Formula: C13H17FeN
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: -1824.22750107 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0838 -0.3272 0.1130 0.3562

Quadrupole moment

XX YY ZZ XY XZ YZ
-104.2259 -93.7435 -91.6417 0.3719 0.0312 -0.4573

JOB |

Energies

Energy Value Units
SCF Done: -1824.22750107 Eh
Zero-point correction 0.270827 Eh
Thermal correction to Energy 0.284704 Eh
Thermal correction to Enthalpy 0.285648 Eh
Thermal correction to Gibbs Free Energy 0.229504 Eh
Sum of electronic and zero-point Energies -1823.956674 Eh
Sum of electronic and thermal Energies -1823.942797 Eh
Sum of electronic and thermal Enthalpies -1823.941853 Eh
Sum of electronic and thermal Free Energies -1823.997997 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0838 -0.3272 0.1130 0.3562

Quadrupole moment

XX YY ZZ XY XZ YZ
-104.2257 -93.7434 -91.6417 0.3719 0.0312 -0.4573

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