GENERAL INFO

Title: /6 6_tBuI_TS
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/475263
Program: Gaussian 16 ES64L-G16RevC.02
Author: Funes, Ignacio
Formula: C14H14BF6IN3O
Calculation type: Geometry optimization TS
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: -1701.65156193 Eh

Spin

S^2

S**2 before annihilation = 0.8371

Dipole moment (Debye)

Dipole moment

X Y Z Total
8.6947 8.0584 0.0144 11.8548

Quadrupole moment

XX YY ZZ XY XZ YZ
-171.8102 -130.7651 -174.2362 -3.2634 0.0192 0.0660

JOB |

Energies

Energy Value Units
SCF Done: -1701.65156193 Eh
Zero-point correction 0.279807 Eh
Thermal correction to Energy 0.306063 Eh
Thermal correction to Enthalpy 0.307007 Eh
Thermal correction to Gibbs Free Energy 0.215909 Eh
Sum of electronic and zero-point Energies -1701.371755 Eh
Sum of electronic and thermal Energies -1701.345499 Eh
Sum of electronic and thermal Enthalpies -1701.344555 Eh
Sum of electronic and thermal Free Energies -1701.435653 Eh

Spin

S^2

S**2 before annihilation = 0.8371

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
8.6947 8.0584 0.0144 11.8548

Quadrupole moment

XX YY ZZ XY XZ YZ
-171.8102 -130.7651 -174.2362 -3.2634 0.0192 0.0660

JOB |

Energies

Energy Value Units
SCF Done: -1703.25917442 Eh

Energy Value Units
HF -1703.2591744 Eh

Spin

S^2

S**2 before annihilation = 0.8373

Dipole moment (Debye)

Dipole moment

X Y Z Total
8.7598 8.0127 0.0144 11.8717

Quadrupole moment

XX YY ZZ XY XZ YZ
-172.9106 -131.2896 -175.1818 -3.0882 0.0173 0.0606

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