GENERAL INFO

Title: h_M06-L
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/194636
Program: Gaussian 09 ES64L-G09RevE.01
Author: Chamkin, Aleksandr
Formula: C12H14FeO
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: -1804.79987268 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.0264 -0.7788 1.0751 1.6781

Quadrupole moment

XX YY ZZ XY XZ YZ
-94.9407 -86.0545 -78.1352 0.8843 -3.9223 -2.2893

JOB |

Energies

Energy Value Units
SCF Done: -1804.79987268 Eh
Zero-point correction 0.230064 Eh
Thermal correction to Energy 0.242616 Eh
Thermal correction to Enthalpy 0.243560 Eh
Thermal correction to Gibbs Free Energy 0.191337 Eh
Sum of electronic and zero-point Energies -1804.569808 Eh
Sum of electronic and thermal Energies -1804.557257 Eh
Sum of electronic and thermal Enthalpies -1804.556313 Eh
Sum of electronic and thermal Free Energies -1804.608535 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.0265 -0.7788 1.0751 1.6781

Quadrupole moment

XX YY ZZ XY XZ YZ
-94.9406 -86.0545 -78.1352 0.8843 -3.9223 -2.2893

Report data Creative Commons License
This HTML file Creative Commons License