GENERAL INFO

Title: CpStarCpStar_M06-L
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/194596
Program: Gaussian 09 ES64L-G09RevE.01
Author: Chamkin, Aleksandr
Formula: C20H30Fe
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: -2044.19719914 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0036 0.0026 -0.0103 0.0112

Quadrupole moment

XX YY ZZ XY XZ YZ
-139.2334 -134.7013 -134.7306 0.0267 0.1413 0.0132

JOB |

Energies

Energy Value Units
SCF Done: -2044.19719914 Eh
Zero-point correction 0.450032 Eh
Thermal correction to Energy 0.474166 Eh
Thermal correction to Enthalpy 0.475110 Eh
Thermal correction to Gibbs Free Energy 0.401746 Eh
Sum of electronic and zero-point Energies -2043.747167 Eh
Sum of electronic and thermal Energies -2043.723033 Eh
Sum of electronic and thermal Enthalpies -2043.722089 Eh
Sum of electronic and thermal Free Energies -2043.795453 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0036 0.0026 -0.0103 0.0112

Quadrupole moment

XX YY ZZ XY XZ YZ
-139.2334 -134.7013 -134.7306 0.0268 0.1413 0.0132

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