GENERAL INFO

Title: /B3LYP B
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/478982
Program: Gaussian 16 AS64L-G16RevC.02
Author: Kawa, Sebastian
Formula: C6H4BF3
Calculation type: Geometry optimization Minimum
Method(s): UB3LYP
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: -555.860230499 Eh

Spin

S^2

S**2 before annihilation = 0.7565

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.0684 -0.6914 -0.0722 5.1158

Quadrupole moment

XX YY ZZ XY XZ YZ
-80.2601 -62.7507 -65.3193 -3.1665 0.0870 -0.0166

JOB |

Energies

Energy Value Units
SCF Done: -555.860230499 Eh
Zero-point correction 0.088365 Eh
Thermal correction to Energy 0.096839 Eh
Thermal correction to Enthalpy 0.097783 Eh
Thermal correction to Gibbs Free Energy 0.052571 Eh
Sum of electronic and zero-point Energies -555.771866 Eh
Sum of electronic and thermal Energies -555.763392 Eh
Sum of electronic and thermal Enthalpies -555.762448 Eh
Sum of electronic and thermal Free Energies -555.807660 Eh

Spin

S^2

S**2 before annihilation = 0.7565

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.0684 -0.6914 -0.0722 5.1158

Quadrupole moment

XX YY ZZ XY XZ YZ
-80.2601 -62.7507 -65.3193 -3.1665 0.0870 -0.0166

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