GENERAL INFO

Title: /136 136_PhI_TS
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/476962
Program: Gaussian 16 ES64L-G16RevC.02
Author: Funes, Ignacio
Formula: C11H17BIN2
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: -860.887004123 Eh

Spin

S^2

S**2 before annihilation = 0.7675

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.1299 0.2056 0.9421 6.2052

Quadrupole moment

XX YY ZZ XY XZ YZ
-108.0099 -116.2635 -103.3607 -3.6936 1.9588 -3.1005

JOB |

Energies

Energy Value Units
SCF Done: -860.887004123 Eh
Zero-point correction 0.264856 Eh
Thermal correction to Energy 0.280983 Eh
Thermal correction to Enthalpy 0.281927 Eh
Thermal correction to Gibbs Free Energy 0.217786 Eh
Sum of electronic and zero-point Energies -860.622148 Eh
Sum of electronic and thermal Energies -860.606021 Eh
Sum of electronic and thermal Enthalpies -860.605077 Eh
Sum of electronic and thermal Free Energies -860.669219 Eh

Spin

S^2

S**2 before annihilation = 0.7675

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.1299 0.2056 0.9421 6.2052

Quadrupole moment

XX YY ZZ XY XZ YZ
-108.0099 -116.2635 -103.3607 -3.6936 1.9588 -3.1005

JOB |

Energies

Energy Value Units
SCF Done: -861.497256497 Eh

Energy Value Units
HF -861.4972565 Eh

Spin

S^2

S**2 before annihilation = 0.7686

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.2776 0.2934 0.9128 6.3504

Quadrupole moment

XX YY ZZ XY XZ YZ
-109.4633 -116.6343 -103.9578 -3.7549 1.9488 -3.0412

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