GENERAL INFO

Title: /83 83_tBuI_add1
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/475808
Program: Gaussian 16 ES64L-G16RevC.02
Author: Funes, Ignacio
Formula: C9H19BIN2
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: -786.041267996 Eh

Spin

S^2

S**2 before annihilation = 0.7555

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.2393 -1.5022 2.8684 3.2468

Quadrupole moment

XX YY ZZ XY XZ YZ
-99.1241 -100.0912 -102.2574 11.1041 -3.8377 0.9742

JOB |

Energies

Energy Value Units
SCF Done: -786.041267996 Eh
Zero-point correction 0.274015 Eh
Thermal correction to Energy 0.291918 Eh
Thermal correction to Enthalpy 0.292862 Eh
Thermal correction to Gibbs Free Energy 0.224901 Eh
Sum of electronic and zero-point Energies -785.767253 Eh
Sum of electronic and thermal Energies -785.749350 Eh
Sum of electronic and thermal Enthalpies -785.748406 Eh
Sum of electronic and thermal Free Energies -785.816367 Eh

Spin

S^2

S**2 before annihilation = 0.7555

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.2393 -1.5022 2.8684 3.2468

Quadrupole moment

XX YY ZZ XY XZ YZ
-99.1241 -100.0912 -102.2574 11.1041 -3.8377 0.9742

JOB |

Energies

Energy Value Units
SCF Done: -786.580427292 Eh

Energy Value Units
HF -786.5804273 Eh

Spin

S^2

S**2 before annihilation = 0.7559

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.2477 -1.3540 2.8860 3.1975

Quadrupole moment

XX YY ZZ XY XZ YZ
-100.0059 -101.2456 -103.1775 11.1350 -3.5177 0.8137

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