GENERAL INFO

Title: /52 52_tBuI_add1
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/475088
Program: Gaussian 16 ES64L-G16RevC.02
Author: Funes, Ignacio
Formula: C12H19BIN2
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: -900.206264547 Eh

Spin

S^2

S**2 before annihilation = 0.7721

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.5499 4.0690 -0.0024 4.8019

Quadrupole moment

XX YY ZZ XY XZ YZ
-119.9690 -104.0200 -109.1506 5.4147 0.0399 0.0054

JOB |

Energies

Energy Value Units
SCF Done: -900.206264547 Eh
Zero-point correction 0.294715 Eh
Thermal correction to Energy 0.313503 Eh
Thermal correction to Enthalpy 0.314447 Eh
Thermal correction to Gibbs Free Energy 0.240177 Eh
Sum of electronic and zero-point Energies -899.911549 Eh
Sum of electronic and thermal Energies -899.892762 Eh
Sum of electronic and thermal Enthalpies -899.891818 Eh
Sum of electronic and thermal Free Energies -899.966087 Eh

Spin

S^2

S**2 before annihilation = 0.7721

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.5499 4.0690 -0.0024 4.8019

Quadrupole moment

XX YY ZZ XY XZ YZ
-119.9690 -104.0200 -109.1506 5.4147 0.0399 0.0054

JOB |

Energies

Energy Value Units
SCF Done: -900.863453200 Eh

Energy Value Units
HF -900.8634532 Eh

Spin

S^2

S**2 before annihilation = 0.7708

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.5726 3.8561 -0.0026 4.6355

Quadrupole moment

XX YY ZZ XY XZ YZ
-120.9662 -104.9308 -109.8096 4.9793 0.0402 0.0071

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