GENERAL INFO

Title: /9 9_tBuI_add2
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/475957
Program: Gaussian 16 ES64L-G16RevC.02
Author: Funes, Ignacio
Formula: C12H13BF6IN4O
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: -1679.63444875 Eh

Spin

S^2

S**2 before annihilation = 0.7543

Dipole moment (Debye)

Dipole moment

X Y Z Total
-7.9355 -4.7116 5.5418 10.7649

Quadrupole moment

XX YY ZZ XY XZ YZ
-161.0385 -159.4360 -156.5276 0.3804 -9.8453 -13.8662

JOB |

Energies

Energy Value Units
SCF Done: -1679.63444875 Eh
Zero-point correction 0.263073 Eh
Thermal correction to Energy 0.289498 Eh
Thermal correction to Enthalpy 0.290442 Eh
Thermal correction to Gibbs Free Energy 0.200794 Eh
Sum of electronic and zero-point Energies -1679.371376 Eh
Sum of electronic and thermal Energies -1679.344951 Eh
Sum of electronic and thermal Enthalpies -1679.344006 Eh
Sum of electronic and thermal Free Energies -1679.433655 Eh

Spin

S^2

S**2 before annihilation = 0.7543

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
-7.9355 -4.7116 5.5418 10.7649

Quadrupole moment

XX YY ZZ XY XZ YZ
-161.0386 -159.4361 -156.5276 0.3804 -9.8453 -13.8662

JOB |

Energies

Energy Value Units
SCF Done: -1681.21919990 Eh

Energy Value Units
HF -1681.2191999 Eh

Spin

S^2

S**2 before annihilation = 0.7545

Dipole moment (Debye)

Dipole moment

X Y Z Total
-7.9616 -4.5675 5.4694 10.6848

Quadrupole moment

XX YY ZZ XY XZ YZ
-161.4958 -160.6047 -157.6955 0.1798 -9.9627 -13.9227

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