GENERAL INFO

Title: /11 11_tBuI_add2
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/474133
Program: Gaussian 16 ES64L-G16RevC.02
Author: Funes, Ignacio
Formula: C13H14BF6IN3
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: -1588.45946356 Eh

Spin

S^2

S**2 before annihilation = 0.7546

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.8484 -1.9848 5.9798 9.3058

Quadrupole moment

XX YY ZZ XY XZ YZ
-152.6547 -155.8133 -148.0264 4.6176 -15.6270 -13.2040

JOB |

Energies

Energy Value Units
SCF Done: -1588.45946356 Eh
Zero-point correction 0.269683 Eh
Thermal correction to Energy 0.295191 Eh
Thermal correction to Enthalpy 0.296135 Eh
Thermal correction to Gibbs Free Energy 0.207588 Eh
Sum of electronic and zero-point Energies -1588.189781 Eh
Sum of electronic and thermal Energies -1588.164273 Eh
Sum of electronic and thermal Enthalpies -1588.163329 Eh
Sum of electronic and thermal Free Energies -1588.251876 Eh

Spin

S^2

S**2 before annihilation = 0.7546

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.8484 -1.9848 5.9798 9.3058

Quadrupole moment

XX YY ZZ XY XZ YZ
-152.6547 -155.8133 -148.0263 4.6176 -15.6270 -13.2040

JOB |

Energies

Energy Value Units
SCF Done: -1589.93710877 Eh

Energy Value Units
HF -1589.9371088 Eh

Spin

S^2

S**2 before annihilation = 0.7549

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.7578 -1.8326 5.9598 9.1949

Quadrupole moment

XX YY ZZ XY XZ YZ
-153.2635 -156.6628 -149.0496 4.4610 -15.9157 -13.4732

Report data Creative Commons License
This HTML file Creative Commons License