GENERAL INFO

Title: CCHCCTMS_M06-L
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/194599
Program: Gaussian 09 ES64L-G09RevE.01
Author: Chamkin, Aleksandr
Formula: C17H18FeSi
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: -2211.98236774 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0435 0.4279 -0.2689 0.5073

Quadrupole moment

XX YY ZZ XY XZ YZ
-133.2392 -120.2129 -116.6933 -0.3922 2.8660 1.1549

JOB |

Energies

Energy Value Units
SCF Done: -2211.98236774 Eh
Zero-point correction 0.290166 Eh
Thermal correction to Energy 0.310865 Eh
Thermal correction to Enthalpy 0.311809 Eh
Thermal correction to Gibbs Free Energy 0.238918 Eh
Sum of electronic and zero-point Energies -2211.692202 Eh
Sum of electronic and thermal Energies -2211.671503 Eh
Sum of electronic and thermal Enthalpies -2211.670558 Eh
Sum of electronic and thermal Free Energies -2211.743449 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0436 0.4279 -0.2689 0.5072

Quadrupole moment

XX YY ZZ XY XZ YZ
-133.2392 -120.2129 -116.6932 -0.3922 2.8660 1.1549

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