GENERAL INFO

Title: /99 99_tBuI_TS
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/476154
Program: Gaussian 16 ES64L-G16RevC.02
Author: Funes, Ignacio
Formula: C11H21BIN2
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: -863.338639206 Eh

Spin

S^2

S**2 before annihilation = 0.8036

Dipole moment (Debye)

Dipole moment

X Y Z Total
8.0374 4.2954 0.0018 9.1132

Quadrupole moment

XX YY ZZ XY XZ YZ
-88.5388 -121.0460 -108.1755 4.4968 0.0192 -0.0355

JOB |

Energies

Energy Value Units
SCF Done: -863.338639206 Eh
Zero-point correction 0.307048 Eh
Thermal correction to Energy 0.325648 Eh
Thermal correction to Enthalpy 0.326593 Eh
Thermal correction to Gibbs Free Energy 0.255405 Eh
Sum of electronic and zero-point Energies -863.031591 Eh
Sum of electronic and thermal Energies -863.012991 Eh
Sum of electronic and thermal Enthalpies -863.012047 Eh
Sum of electronic and thermal Free Energies -863.083234 Eh

Spin

S^2

S**2 before annihilation = 0.8036

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
8.0374 4.2954 0.0018 9.1132

Quadrupole moment

XX YY ZZ XY XZ YZ
-88.5389 -121.0460 -108.1755 4.4968 0.0192 -0.0355

JOB |

Energies

Energy Value Units
SCF Done: -863.955816460 Eh

Energy Value Units
HF -863.9558165 Eh

Spin

S^2

S**2 before annihilation = 0.8035

Dipole moment (Debye)

Dipole moment

X Y Z Total
8.1040 4.1746 0.0016 9.1160

Quadrupole moment

XX YY ZZ XY XZ YZ
-89.5963 -121.8041 -108.9981 4.8139 0.0211 -0.0340

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