GENERAL INFO

Title: /M062X B_MA
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/479027
Program: Gaussian 16 AS64L-G16RevC.02
Author: Kawa, Sebastian
Formula: C10H10BF3O2
Calculation type: Geometry optimization Minimum
Method(s): UM062X
Temperature 298.150 K
Pressure 1.00000 atm

ATOM INFO

Atomic coordinates [Å] (optimized)

MOLECULAR INFO

Charge / Multiplicity: -1 2

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -862.164523663 Eh

Spin

S^2

S**2 before annihilation = 0.7590

Dipole moment (Debye)

Dipole moment

X Y Z Total
-13.2786 2.0233 -2.1059 13.5960

Quadrupole moment

XX YY ZZ XY XZ YZ
-169.2093 -96.8167 -103.9225 0.2430 8.7469 3.5550

JOB |

Energies

Energy Value Units
SCF Done: -862.164523663 Eh
Zero-point correction 0.189854 Eh
Thermal correction to Energy 0.205366 Eh
Thermal correction to Enthalpy 0.206310 Eh
Thermal correction to Gibbs Free Energy 0.141808 Eh
Sum of electronic and zero-point Energies -861.974669 Eh
Sum of electronic and thermal Energies -861.959158 Eh
Sum of electronic and thermal Enthalpies -861.958214 Eh
Sum of electronic and thermal Free Energies -862.022716 Eh

Spin

S^2

S**2 before annihilation = 0.7590

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
-13.2786 2.0233 -2.1059 13.5960

Quadrupole moment

XX YY ZZ XY XZ YZ
-169.2093 -96.8167 -103.9225 0.2430 8.7470 3.5551

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