GENERAL INFO

Title: s_B3LYP
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/194615
Program: Gaussian 09 ES64L-G09RevE.01
Author: Chamkin, Aleksandr
Formula: C11H9FeN
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: -1743.29973558 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.9607 0.9547 -4.6205 4.8149

Quadrupole moment

XX YY ZZ XY XZ YZ
-89.5059 -76.6458 -98.4109 -1.6240 7.8586 4.6990

JOB |

Energies

Energy Value Units
SCF Done: -1743.29973558 Eh
Zero-point correction 0.168293 Eh
Thermal correction to Energy 0.178687 Eh
Thermal correction to Enthalpy 0.179631 Eh
Thermal correction to Gibbs Free Energy 0.131642 Eh
Sum of electronic and zero-point Energies -1743.131443 Eh
Sum of electronic and thermal Energies -1743.121049 Eh
Sum of electronic and thermal Enthalpies -1743.120105 Eh
Sum of electronic and thermal Free Energies -1743.168094 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.9607 0.9547 -4.6205 4.8149

Quadrupole moment

XX YY ZZ XY XZ YZ
-89.5060 -76.6459 -98.4109 -1.6240 7.8586 4.6990

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