GENERAL INFO

Title: /M062X B_ST
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/479037
Program: Gaussian 16 AS64L-G16RevC.02
Author: Kawa, Sebastian
Formula: C14H12BF3
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: -865.323868343 Eh

Spin

S^2

S**2 before annihilation = 0.7749

Dipole moment (Debye)

Dipole moment

X Y Z Total
-16.3933 0.7862 -0.4693 16.4189

Quadrupole moment

XX YY ZZ XY XZ YZ
-201.6723 -110.8024 -110.5418 4.2526 -2.3003 -1.5040

JOB |

Energies

Energy Value Units
SCF Done: -865.323868343 Eh
Zero-point correction 0.227691 Eh
Thermal correction to Energy 0.243350 Eh
Thermal correction to Enthalpy 0.244295 Eh
Thermal correction to Gibbs Free Energy 0.179225 Eh
Sum of electronic and zero-point Energies -865.096178 Eh
Sum of electronic and thermal Energies -865.080518 Eh
Sum of electronic and thermal Enthalpies -865.079574 Eh
Sum of electronic and thermal Free Energies -865.144643 Eh

Spin

S^2

S**2 before annihilation = 0.7749

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
-16.3933 0.7862 -0.4693 16.4189

Quadrupole moment

XX YY ZZ XY XZ YZ
-201.6724 -110.8024 -110.5418 4.2526 -2.3003 -1.5040

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