GENERAL INFO

Title: s_M06-L
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/194614
Program: Gaussian 09 ES64L-G09RevE.01
Author: Chamkin, Aleksandr
Formula: C11H9FeN
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: -1743.18472599 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.0354 0.9048 -4.5667 4.7692

Quadrupole moment

XX YY ZZ XY XZ YZ
-87.0430 -75.7180 -97.3262 -1.5107 7.5554 4.4788

JOB |

Energies

Energy Value Units
SCF Done: -1743.18472599 Eh
Zero-point correction 0.168016 Eh
Thermal correction to Energy 0.178232 Eh
Thermal correction to Enthalpy 0.179176 Eh
Thermal correction to Gibbs Free Energy 0.131655 Eh
Sum of electronic and zero-point Energies -1743.016710 Eh
Sum of electronic and thermal Energies -1743.006494 Eh
Sum of electronic and thermal Enthalpies -1743.005550 Eh
Sum of electronic and thermal Free Energies -1743.053071 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.0354 0.9048 -4.5667 4.7692

Quadrupole moment

XX YY ZZ XY XZ YZ
-87.0430 -75.7179 -97.3261 -1.5107 7.5554 4.4788

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