GENERAL INFO

Title: /114 114_tBuI_TS
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/476483
Program: Gaussian 16 ES64L-G16RevC.02
Author: Funes, Ignacio
Formula: C15H19BCl3IN3
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: -2449.24225669 Eh

Spin

S^2

S**2 before annihilation = 0.8002

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.8299 3.9032 3.0414 5.0173

Quadrupole moment

XX YY ZZ XY XZ YZ
-170.1615 -153.9426 -185.0021 -9.2123 -7.3189 0.3879

JOB |

Energies

Energy Value Units
SCF Done: -2449.24225669 Eh
Zero-point correction 0.321369 Eh
Thermal correction to Energy 0.345878 Eh
Thermal correction to Enthalpy 0.346822 Eh
Thermal correction to Gibbs Free Energy 0.261089 Eh
Sum of electronic and zero-point Energies -2448.920888 Eh
Sum of electronic and thermal Energies -2448.896379 Eh
Sum of electronic and thermal Enthalpies -2448.895435 Eh
Sum of electronic and thermal Free Energies -2448.981168 Eh

Spin

S^2

S**2 before annihilation = 0.8002

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.8299 3.9032 3.0414 5.0173

Quadrupole moment

XX YY ZZ XY XZ YZ
-170.1615 -153.9426 -185.0021 -9.2123 -7.3189 0.3879

JOB |

Energies

Energy Value Units
SCF Done: -2450.55074416 Eh

Energy Value Units
HF -2450.5507442 Eh

Spin

S^2

S**2 before annihilation = 0.8013

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.0382 3.9497 2.9243 5.0229

Quadrupole moment

XX YY ZZ XY XZ YZ
-171.8877 -154.5272 -185.7929 -9.5584 -7.4232 0.7197

Report data Creative Commons License
This HTML file Creative Commons License