GENERAL INFO

Title: /26 26_tBuI_TS
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/474463
Program: Gaussian 16 ES64L-G16RevC.02
Author: Funes, Ignacio
Formula: C9H15BIN4
Calculation type: Geometry optimization TS
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: -892.990489465 Eh

Spin

S^2

S**2 before annihilation = 0.8155

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.7057 -5.9275 0.0026 6.5158

Quadrupole moment

XX YY ZZ XY XZ YZ
-94.7151 -97.4439 -107.8272 -14.7463 -0.0180 -0.0153

JOB |

Energies

Energy Value Units
SCF Done: -892.990489465 Eh
Zero-point correction 0.242592 Eh
Thermal correction to Energy 0.259273 Eh
Thermal correction to Enthalpy 0.260217 Eh
Thermal correction to Gibbs Free Energy 0.192548 Eh
Sum of electronic and zero-point Energies -892.747897 Eh
Sum of electronic and thermal Energies -892.731217 Eh
Sum of electronic and thermal Enthalpies -892.730272 Eh
Sum of electronic and thermal Free Energies -892.797942 Eh

Spin

S^2

S**2 before annihilation = 0.8155

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.7057 -5.9275 0.0026 6.5158

Quadrupole moment

XX YY ZZ XY XZ YZ
-94.7151 -97.4439 -107.8272 -14.7463 -0.0180 -0.0153

JOB |

Energies

Energy Value Units
SCF Done: -893.647138236 Eh

Energy Value Units
HF -893.6471382 Eh

Spin

S^2

S**2 before annihilation = 0.8164

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.5884 -5.6657 0.0025 6.2290

Quadrupole moment

XX YY ZZ XY XZ YZ
-95.9647 -97.3551 -108.9839 -14.4763 -0.0180 -0.0121

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