GENERAL INFO

Title: /41 41_tBuI_TS
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/474823
Program: Gaussian 16 ES64L-G16RevC.02
Author: Funes, Ignacio
Formula: C12H22BIN
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: -847.328122182 Eh

Spin

S^2

S**2 before annihilation = 0.8211

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.0807 3.0554 -0.4554 5.9461

Quadrupole moment

XX YY ZZ XY XZ YZ
-99.8997 -121.3386 -110.2170 -2.6926 -0.2848 0.9497

JOB |

Energies

Energy Value Units
SCF Done: -847.328122182 Eh
Zero-point correction 0.317744 Eh
Thermal correction to Energy 0.335569 Eh
Thermal correction to Enthalpy 0.336513 Eh
Thermal correction to Gibbs Free Energy 0.268143 Eh
Sum of electronic and zero-point Energies -847.010379 Eh
Sum of electronic and thermal Energies -846.992553 Eh
Sum of electronic and thermal Enthalpies -846.991609 Eh
Sum of electronic and thermal Free Energies -847.059980 Eh

Spin

S^2

S**2 before annihilation = 0.8211

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.0807 3.0554 -0.4554 5.9461

Quadrupole moment

XX YY ZZ XY XZ YZ
-99.8997 -121.3386 -110.2170 -2.6925 -0.2848 0.9497

JOB |

Energies

Energy Value Units
SCF Done: -847.927098792 Eh

Energy Value Units
HF -847.9270988 Eh

Spin

S^2

S**2 before annihilation = 0.8200

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.2452 2.9452 -0.4854 6.0350

Quadrupole moment

XX YY ZZ XY XZ YZ
-100.7220 -122.0830 -110.8432 -2.1891 -0.5292 0.8820

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