GENERAL INFO

Title: /6 6_tBuI_add2
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/475262
Program: Gaussian 16 ES64L-G16RevC.02
Author: Funes, Ignacio
Formula: C14H14BF6IN3O
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: -1701.65995424 Eh

Spin

S^2

S**2 before annihilation = 0.7552

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.1639 10.1343 0.0013 10.6167

Quadrupole moment

XX YY ZZ XY XZ YZ
-180.3515 -132.3809 -173.2369 -6.7348 -0.0007 0.0053

JOB |

Energies

Energy Value Units
SCF Done: -1701.65995424 Eh
Zero-point correction 0.279432 Eh
Thermal correction to Energy 0.307084 Eh
Thermal correction to Enthalpy 0.308028 Eh
Thermal correction to Gibbs Free Energy 0.211735 Eh
Sum of electronic and zero-point Energies -1701.380523 Eh
Sum of electronic and thermal Energies -1701.352870 Eh
Sum of electronic and thermal Enthalpies -1701.351926 Eh
Sum of electronic and thermal Free Energies -1701.448219 Eh

Spin

S^2

S**2 before annihilation = 0.7552

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.1639 10.1343 0.0012 10.6167

Quadrupole moment

XX YY ZZ XY XZ YZ
-180.3514 -132.3809 -173.2369 -6.7347 -0.0007 0.0053

JOB |

Energies

Energy Value Units
SCF Done: -1703.26677271 Eh

Energy Value Units
HF -1703.2667727 Eh

Spin

S^2

S**2 before annihilation = 0.7554

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.0765 10.0967 0.0013 10.5550

Quadrupole moment

XX YY ZZ XY XZ YZ
-181.8573 -132.9456 -174.1175 -6.3829 -0.0006 0.0053

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