GENERAL INFO

Title: t_M06-L
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/194612
Program: Gaussian 09 ES64L-G09RevE.01
Author: Chamkin, Aleksandr
Formula: C10H11BFeO2
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: -1826.98976252 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.3755 -0.3919 1.8180 1.8973

Quadrupole moment

XX YY ZZ XY XZ YZ
-95.7670 -85.9336 -66.7863 0.4135 -1.9305 -4.2539

JOB |

Energies

Energy Value Units
SCF Done: -1826.98976252 Eh
Zero-point correction 0.193881 Eh
Thermal correction to Energy 0.205999 Eh
Thermal correction to Enthalpy 0.206943 Eh
Thermal correction to Gibbs Free Energy 0.154805 Eh
Sum of electronic and zero-point Energies -1826.795882 Eh
Sum of electronic and thermal Energies -1826.783763 Eh
Sum of electronic and thermal Enthalpies -1826.782819 Eh
Sum of electronic and thermal Free Energies -1826.834958 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.3755 -0.3919 1.8180 1.8973

Quadrupole moment

XX YY ZZ XY XZ YZ
-95.7669 -85.9336 -66.7863 0.4135 -1.9305 -4.2538

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