GENERAL INFO

Title: /70 70_tBuI_TS
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/475526
Program: Gaussian 16 ES64L-G16RevC.02
Author: Funes, Ignacio
Formula: C9H19BIN2
Calculation type: Single point Structure
Method(s): UwB97XD - Grimme-D2
Temperature 298.150 K
Pressure 1.00000 atm

ATOM INFO

Atomic coordinates [Å]

MOLECULAR INFO

Charge / Multiplicity: 0 2

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -786.002004359 Eh
Zero-point correction 0.271216 Eh
Thermal correction to Energy 0.288302 Eh
Thermal correction to Enthalpy 0.289246 Eh
Thermal correction to Gibbs Free Energy 0.220867 Eh
Sum of electronic and zero-point Energies -785.730788 Eh
Sum of electronic and thermal Energies -785.713703 Eh
Sum of electronic and thermal Enthalpies -785.712758 Eh
Sum of electronic and thermal Free Energies -785.781138 Eh

Spin

S^2

S**2 before annihilation = 0.7916

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.3509 3.6900 1.6966 5.9519

Quadrupole moment

XX YY ZZ XY XZ YZ
-88.4032 -100.2651 -101.6903 -6.6394 -0.3310 -6.9928

JOB |

Energies

Energy Value Units
SCF Done: -786.539275020 Eh

Spin

S^2

S**2 before annihilation = 0.7923

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.3912 3.5720 1.7435 5.9230

Quadrupole moment

XX YY ZZ XY XZ YZ
-89.1984 -101.0069 -102.3501 -6.6859 -0.7158 -6.8107

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