GENERAL INFO

Title: /64 64_tBuI_TS
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/475372
Program: Gaussian 16 ES64L-G16RevC.02
Author: Funes, Ignacio
Formula: C11H18BINO2
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: -957.209624057 Eh

Spin

S^2

S**2 before annihilation = 0.8524

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.4339 -1.2573 0.1020 3.6583

Quadrupole moment

XX YY ZZ XY XZ YZ
-106.8318 -99.2263 -114.8049 -5.5852 -0.3678 0.0159

JOB |

Energies

Energy Value Units
SCF Done: -957.209624057 Eh
Zero-point correction 0.281139 Eh
Thermal correction to Energy 0.298754 Eh
Thermal correction to Enthalpy 0.299698 Eh
Thermal correction to Gibbs Free Energy 0.230955 Eh
Sum of electronic and zero-point Energies -956.928485 Eh
Sum of electronic and thermal Energies -956.910870 Eh
Sum of electronic and thermal Enthalpies -956.909926 Eh
Sum of electronic and thermal Free Energies -956.978669 Eh

Spin

S^2

S**2 before annihilation = 0.8524

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.4339 -1.2573 0.1020 3.6583

Quadrupole moment

XX YY ZZ XY XZ YZ
-106.8318 -99.2263 -114.8049 -5.5852 -0.3678 0.0159

JOB |

Energies

Energy Value Units
SCF Done: -957.939974387 Eh

Energy Value Units
HF -957.9399744 Eh

Spin

S^2

S**2 before annihilation = 0.8458

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.7858 -1.5553 0.0966 4.0940

Quadrupole moment

XX YY ZZ XY XZ YZ
-108.2544 -100.2169 -115.3445 -6.7216 -0.4031 -0.0015

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