GENERAL INFO

Title: c_B3LYP
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/194647
Program: Gaussian 09 ES64L-G09RevE.01
Author: Chamkin, Aleksandr
Formula: C12H14Fe
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: -1729.68631980 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.2076 -0.0531 0.2471 0.3271

Quadrupole moment

XX YY ZZ XY XZ YZ
-94.6055 -81.3133 -81.2979 0.0658 -0.2454 -0.0003

JOB |

Energies

Energy Value Units
SCF Done: -1729.68631980 Eh
Zero-point correction 0.225615 Eh
Thermal correction to Energy 0.237248 Eh
Thermal correction to Enthalpy 0.238193 Eh
Thermal correction to Gibbs Free Energy 0.187494 Eh
Sum of electronic and zero-point Energies -1729.460705 Eh
Sum of electronic and thermal Energies -1729.449071 Eh
Sum of electronic and thermal Enthalpies -1729.448127 Eh
Sum of electronic and thermal Free Energies -1729.498826 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.2076 -0.0531 0.2471 0.3271

Quadrupole moment

XX YY ZZ XY XZ YZ
-94.6055 -81.3133 -81.2979 0.0658 -0.2454 -0.0003

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