GENERAL INFO

Title: /32 32_rad
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/474603
Program: Gaussian 16 ES64L-G16RevC.02
Author: Funes, Ignacio
Formula: C10H9BF3N2
Calculation type: Geometry optimization Minimum
Method(s): UwB97XD - Grimme-D2
Temperature 298.150 K
Pressure 1.00000 atm

ATOM INFO

Atomic coordinates [Å] (optimized)

MOLECULAR INFO

Charge / Multiplicity: 0 2

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -819.511403121 Eh

Spin

S^2

S**2 before annihilation = 0.7627

Dipole moment (Debye)

Dipole moment

X Y Z Total
7.6673 -1.7797 -0.5696 7.8917

Quadrupole moment

XX YY ZZ XY XZ YZ
-70.2817 -83.5202 -95.3202 -5.0692 -0.3489 0.2464

JOB |

Energies

Energy Value Units
SCF Done: -819.511403121 Eh
Zero-point correction 0.183635 Eh
Thermal correction to Energy 0.197091 Eh
Thermal correction to Enthalpy 0.198035 Eh
Thermal correction to Gibbs Free Energy 0.138857 Eh
Sum of electronic and zero-point Energies -819.327768 Eh
Sum of electronic and thermal Energies -819.314312 Eh
Sum of electronic and thermal Enthalpies -819.313368 Eh
Sum of electronic and thermal Free Energies -819.372546 Eh

Spin

S^2

S**2 before annihilation = 0.7627

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
7.6673 -1.7797 -0.5696 7.8917

Quadrupole moment

XX YY ZZ XY XZ YZ
-70.2817 -83.5202 -95.3202 -5.0692 -0.3489 0.2464

JOB |

Energies

Energy Value Units
SCF Done: -820.430406978 Eh

Energy Value Units
HF -820.430407 Eh

Spin

S^2

S**2 before annihilation = 0.7629

Dipole moment (Debye)

Dipole moment

X Y Z Total
7.6130 -1.6939 -0.5168 7.8163

Quadrupole moment

XX YY ZZ XY XZ YZ
-71.5886 -83.7979 -95.9715 -5.0831 -0.3061 0.1743

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