GENERAL INFO

Title: p_M06-L
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/194620
Program: Gaussian 09 ES64L-G09RevE.01
Author: Chamkin, Aleksandr
Formula: C10H9BrFe
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: -4224.37392010 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.5372 0.2999 -1.6995 1.8075

Quadrupole moment

XX YY ZZ XY XZ YZ
-96.0399 -83.9474 -89.0265 -0.5646 3.0945 0.9362

JOB |

Energies

Energy Value Units
SCF Done: -4224.37392010 Eh
Zero-point correction 0.159240 Eh
Thermal correction to Energy 0.169141 Eh
Thermal correction to Enthalpy 0.170085 Eh
Thermal correction to Gibbs Free Energy 0.122404 Eh
Sum of electronic and zero-point Energies -4224.214680 Eh
Sum of electronic and thermal Energies -4224.204780 Eh
Sum of electronic and thermal Enthalpies -4224.203835 Eh
Sum of electronic and thermal Free Energies -4224.251516 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.5372 0.2999 -1.6995 1.8075

Quadrupole moment

XX YY ZZ XY XZ YZ
-96.0399 -83.9475 -89.0266 -0.5646 3.0945 0.9362

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