GENERAL INFO

Title: /M062X B
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/479042
Program: Gaussian 16 AS64L-G16RevC.02
Author: Kawa, Sebastian
Formula: C6H4BF3
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: -555.629537662 Eh

Spin

S^2

S**2 before annihilation = 0.7611

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.1835 0.6278 -0.0266 5.2214

Quadrupole moment

XX YY ZZ XY XZ YZ
-79.3449 -62.1215 -65.3819 -3.0891 -0.0392 0.0043

JOB |

Energies

Energy Value Units
SCF Done: -555.629537662 Eh
Zero-point correction 0.089591 Eh
Thermal correction to Energy 0.097065 Eh
Thermal correction to Enthalpy 0.098009 Eh
Thermal correction to Gibbs Free Energy 0.056386 Eh
Sum of electronic and zero-point Energies -555.539947 Eh
Sum of electronic and thermal Energies -555.532473 Eh
Sum of electronic and thermal Enthalpies -555.531529 Eh
Sum of electronic and thermal Free Energies -555.573152 Eh

Spin

S^2

S**2 before annihilation = 0.7611

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.1834 0.6278 -0.0266 5.2214

Quadrupole moment

XX YY ZZ XY XZ YZ
-79.3449 -62.1215 -65.3819 -3.0891 -0.0392 0.0043

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