GENERAL INFO

Title: /46 46_tBuI_TS
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/474922
Program: Gaussian 16 ES64L-G16RevC.02
Author: Funes, Ignacio
Formula: C13H19BIN2
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: -938.279926110 Eh

Spin

S^2

S**2 before annihilation = 0.8008

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.0398 5.8764 1.9662 6.2833

Quadrupole moment

XX YY ZZ XY XZ YZ
-120.5554 -103.1041 -119.2959 4.5578 5.3589 -0.0347

JOB |

Energies

Energy Value Units
SCF Done: -938.279926110 Eh
Zero-point correction 0.299968 Eh
Thermal correction to Energy 0.318441 Eh
Thermal correction to Enthalpy 0.319385 Eh
Thermal correction to Gibbs Free Energy 0.247722 Eh
Sum of electronic and zero-point Energies -937.979958 Eh
Sum of electronic and thermal Energies -937.961485 Eh
Sum of electronic and thermal Enthalpies -937.960541 Eh
Sum of electronic and thermal Free Energies -938.032204 Eh

Spin

S^2

S**2 before annihilation = 0.8008

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.0398 5.8764 1.9662 6.2833

Quadrupole moment

XX YY ZZ XY XZ YZ
-120.5554 -103.1041 -119.2959 4.5578 5.3589 -0.0347

JOB |

Energies

Energy Value Units
SCF Done: -938.975465649 Eh

Energy Value Units
HF -938.9754656 Eh

Spin

S^2

S**2 before annihilation = 0.8016

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.0278 5.6449 1.9081 6.0467

Quadrupole moment

XX YY ZZ XY XZ YZ
-121.9026 -104.1458 -119.9592 4.2158 5.2832 -0.0116

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