GENERAL INFO

Title: /M062X B_MA_PRC
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/479071
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: -862.107204711 Eh

Spin

S^2

S**2 before annihilation = 0.7618

Dipole moment (Debye)

Dipole moment

X Y Z Total
-8.4299 1.4430 0.0367 8.5526

Quadrupole moment

XX YY ZZ XY XZ YZ
-143.3288 -103.8791 -98.6597 -3.5251 -9.4984 0.8268

JOB |

Energies

Energy Value Units
SCF Done: -862.107204711 Eh
Zero-point correction 0.187284 Eh
Thermal correction to Energy 0.203985 Eh
Thermal correction to Enthalpy 0.204929 Eh
Thermal correction to Gibbs Free Energy 0.138324 Eh
Sum of electronic and zero-point Energies -861.919921 Eh
Sum of electronic and thermal Energies -861.903220 Eh
Sum of electronic and thermal Enthalpies -861.902276 Eh
Sum of electronic and thermal Free Energies -861.968881 Eh

Spin

S^2

S**2 before annihilation = 0.7618

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
-8.4299 1.4430 0.0367 8.5526

Quadrupole moment

XX YY ZZ XY XZ YZ
-143.3288 -103.8791 -98.6597 -3.5251 -9.4984 0.8268

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