GENERAL INFO

Title: d_M06-L
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/194644
Program: Gaussian 09 ES64L-G09RevE.01
Author: Chamkin, Aleksandr
Formula: C16H14Fe
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: -1882.02344080 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.1610 0.0567 -0.4243 0.4574

Quadrupole moment

XX YY ZZ XY XZ YZ
-114.8685 -98.1634 -99.9406 0.3470 0.9321 0.3106

JOB |

Energies

Energy Value Units
SCF Done: -1882.02344080 Eh
Zero-point correction 0.250471 Eh
Thermal correction to Energy 0.263603 Eh
Thermal correction to Enthalpy 0.264547 Eh
Thermal correction to Gibbs Free Energy 0.209543 Eh
Sum of electronic and zero-point Energies -1881.772970 Eh
Sum of electronic and thermal Energies -1881.759838 Eh
Sum of electronic and thermal Enthalpies -1881.758893 Eh
Sum of electronic and thermal Free Energies -1881.813898 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.1610 0.0567 -0.4243 0.4574

Quadrupole moment

XX YY ZZ XY XZ YZ
-114.8685 -98.1635 -99.9407 0.3470 0.9321 0.3106

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