GENERAL INFO

Title: /4 4_tBuI_add2
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/474785
Program: Gaussian 16 ES64L-G16RevC.02
Author: Funes, Ignacio
Formula: C13H16BIN3O2
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: -1141.45434215 Eh

Spin

S^2

S**2 before annihilation = 0.7547

Dipole moment (Debye)

Dipole moment

X Y Z Total
-7.9189 -3.7474 4.9621 10.0685

Quadrupole moment

XX YY ZZ XY XZ YZ
-146.8909 -133.6901 -133.9827 -6.8390 -14.5732 -14.6371

JOB |

Energies

Energy Value Units
SCF Done: -1141.45434215 Eh
Zero-point correction 0.277512 Eh
Thermal correction to Energy 0.300237 Eh
Thermal correction to Enthalpy 0.301181 Eh
Thermal correction to Gibbs Free Energy 0.219523 Eh
Sum of electronic and zero-point Energies -1141.176830 Eh
Sum of electronic and thermal Energies -1141.154105 Eh
Sum of electronic and thermal Enthalpies -1141.153161 Eh
Sum of electronic and thermal Free Energies -1141.234819 Eh

Spin

S^2

S**2 before annihilation = 0.7547

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
-7.9189 -3.7474 4.9621 10.0685

Quadrupole moment

XX YY ZZ XY XZ YZ
-146.8909 -133.6901 -133.9827 -6.8391 -14.5732 -14.6371

JOB |

Energies

Energy Value Units
SCF Done: -1142.38573010 Eh

Energy Value Units
HF -1142.3857301 Eh

Spin

S^2

S**2 before annihilation = 0.7549

Dipole moment (Debye)

Dipole moment

X Y Z Total
-8.0007 -3.7010 4.9262 10.0983

Quadrupole moment

XX YY ZZ XY XZ YZ
-147.9629 -134.4848 -135.2466 -7.4228 -15.0104 -14.9821

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