GENERAL INFO

Title: /M062X B_ST_PRC
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/479062
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: -865.265344829 Eh

Spin

S^2

S**2 before annihilation = 0.7611

Dipole moment (Debye)

Dipole moment

X Y Z Total
-9.7713 -2.4773 1.6626 10.2166

Quadrupole moment

XX YY ZZ XY XZ YZ
-151.2602 -118.6049 -113.9114 -9.0212 2.1780 1.7927

JOB |

Energies

Energy Value Units
SCF Done: -865.265344829 Eh
Zero-point correction 0.225077 Eh
Thermal correction to Energy 0.241212 Eh
Thermal correction to Enthalpy 0.242156 Eh
Thermal correction to Gibbs Free Energy 0.177918 Eh
Sum of electronic and zero-point Energies -865.040268 Eh
Sum of electronic and thermal Energies -865.024133 Eh
Sum of electronic and thermal Enthalpies -865.023189 Eh
Sum of electronic and thermal Free Energies -865.087426 Eh

Spin

S^2

S**2 before annihilation = 0.7611

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
-9.7713 -2.4773 1.6626 10.2166

Quadrupole moment

XX YY ZZ XY XZ YZ
-151.2602 -118.6049 -113.9114 -9.0212 2.1780 1.7927

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