GENERAL INFO

Title: b_B3LYP
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/194649
Program: Gaussian 09 ES64L-G09RevE.01
Author: Chamkin, Aleksandr
Formula: C11H12Fe
Calculation type: Geometry optimization Minimum
Method(s): RB3LYP - 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: -1690.35477274 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.2103 -0.0566 0.2617 0.3405

Quadrupole moment

XX YY ZZ XY XZ YZ
-87.5571 -74.7328 -74.5473 0.1093 -0.4675 -0.0399

JOB |

Energies

Energy Value Units
SCF Done: -1690.35477274 Eh
Zero-point correction 0.197008 Eh
Thermal correction to Energy 0.207307 Eh
Thermal correction to Enthalpy 0.208251 Eh
Thermal correction to Gibbs Free Energy 0.161052 Eh
Sum of electronic and zero-point Energies -1690.157764 Eh
Sum of electronic and thermal Energies -1690.147466 Eh
Sum of electronic and thermal Enthalpies -1690.146521 Eh
Sum of electronic and thermal Free Energies -1690.193720 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.2103 -0.0567 0.2617 0.3405

Quadrupole moment

XX YY ZZ XY XZ YZ
-87.5572 -74.7329 -74.5474 0.1093 -0.4675 -0.0399

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