GENERAL INFO

Title: r_B3LYP
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/194617
Program: Gaussian 09 ES64L-G09RevE.01
Author: Chamkin, Aleksandr
Formula: C10H9IFe
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: -1948.21814509 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.4745 0.3294 -1.5825 1.6846

Quadrupole moment

XX YY ZZ XY XZ YZ
-107.3513 -93.6687 -97.3360 -0.6069 2.9147 0.8023

JOB |

Energies

Energy Value Units
SCF Done: -1948.21814509 Eh
Zero-point correction 0.159070 Eh
Thermal correction to Energy 0.169320 Eh
Thermal correction to Enthalpy 0.170264 Eh
Thermal correction to Gibbs Free Energy 0.120921 Eh
Sum of electronic and zero-point Energies -1948.059075 Eh
Sum of electronic and thermal Energies -1948.048825 Eh
Sum of electronic and thermal Enthalpies -1948.047881 Eh
Sum of electronic and thermal Free Energies -1948.097224 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.4745 0.3294 -1.5824 1.6846

Quadrupole moment

XX YY ZZ XY XZ YZ
-107.3514 -93.6688 -97.3361 -0.6069 2.9147 0.8023

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