GENERAL INFO

Title: /2 2_tBuI_add2
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/474315
Program: Gaussian 16 ES64L-G16RevC.02
Author: Funes, Ignacio
Formula: C13H14BIN5
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: -1099.32404094 Eh

Spin

S^2

S**2 before annihilation = 0.7546

Dipole moment (Debye)

Dipole moment

X Y Z Total
-9.0885 -5.5632 4.2691 11.4793

Quadrupole moment

XX YY ZZ XY XZ YZ
-152.5054 -143.4745 -131.3245 -3.9021 -15.5990 -16.1513

JOB |

Energies

Energy Value Units
SCF Done: -1099.32404094 Eh
Zero-point correction 0.256146 Eh
Thermal correction to Energy 0.278177 Eh
Thermal correction to Enthalpy 0.279121 Eh
Thermal correction to Gibbs Free Energy 0.199286 Eh
Sum of electronic and zero-point Energies -1099.067895 Eh
Sum of electronic and thermal Energies -1099.045864 Eh
Sum of electronic and thermal Enthalpies -1099.044920 Eh
Sum of electronic and thermal Free Energies -1099.124755 Eh

Spin

S^2

S**2 before annihilation = 0.7546

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
-9.0884 -5.5632 4.2691 11.4793

Quadrupole moment

XX YY ZZ XY XZ YZ
-152.5055 -143.4745 -131.3245 -3.9021 -15.5990 -16.1513

JOB |

Energies

Energy Value Units
SCF Done: -1100.20325294 Eh

Energy Value Units
HF -1100.2032529 Eh

Spin

S^2

S**2 before annihilation = 0.7549

Dipole moment (Debye)

Dipole moment

X Y Z Total
-9.2212 -5.5802 4.2107 11.5715

Quadrupole moment

XX YY ZZ XY XZ YZ
-154.0410 -144.8077 -132.2792 -4.4043 -16.1216 -16.6743

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