GENERAL INFO

Title: /86 86_tBuI_add2
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/475841
Program: Gaussian 16 ES64L-G16RevC.02
Author: Funes, Ignacio
Formula: C9H19BIN4
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: -895.502534153 Eh

Spin

S^2

S**2 before annihilation = 0.7548

Dipole moment (Debye)

Dipole moment

X Y Z Total
11.5179 4.6941 -2.0052 12.5983

Quadrupole moment

XX YY ZZ XY XZ YZ
-120.8088 -91.6684 -114.4024 1.4810 -3.6514 -5.1354

JOB |

Energies

Energy Value Units
SCF Done: -895.502534153 Eh
Zero-point correction 0.289671 Eh
Thermal correction to Energy 0.308347 Eh
Thermal correction to Enthalpy 0.309291 Eh
Thermal correction to Gibbs Free Energy 0.239473 Eh
Sum of electronic and zero-point Energies -895.212863 Eh
Sum of electronic and thermal Energies -895.194188 Eh
Sum of electronic and thermal Enthalpies -895.193243 Eh
Sum of electronic and thermal Free Energies -895.263061 Eh

Spin

S^2

S**2 before annihilation = 0.7548

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
11.5179 4.6941 -2.0052 12.5983

Quadrupole moment

XX YY ZZ XY XZ YZ
-120.8088 -91.6684 -114.4024 1.4810 -3.6515 -5.1354

JOB |

Energies

Energy Value Units
SCF Done: -896.158720912 Eh

Energy Value Units
HF -896.1587209 Eh

Spin

S^2

S**2 before annihilation = 0.7550

Dipole moment (Debye)

Dipole moment

X Y Z Total
11.4154 4.5803 -1.8154 12.4332

Quadrupole moment

XX YY ZZ XY XZ YZ
-122.4456 -92.6734 -115.7162 1.5092 -3.7767 -5.0965

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