GENERAL INFO

Title: /73 73_tBuI_TS
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/475592
Program: Gaussian 16 ES64L-G16RevC.02
Author: Funes, Ignacio
Formula: C22H28B2IN4
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: -1420.54423301 Eh

Spin

S^2

S**2 before annihilation = 0.7894

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.7972 -0.9453 -0.0459 1.2374

Quadrupole moment

XX YY ZZ XY XZ YZ
-187.2378 -195.1355 -160.0041 -0.1978 12.0072 15.2498

JOB |

Energies

Energy Value Units
SCF Done: -1420.54423301 Eh
Zero-point correction 0.472351 Eh
Thermal correction to Energy 0.501292 Eh
Thermal correction to Enthalpy 0.502236 Eh
Thermal correction to Gibbs Free Energy 0.405669 Eh
Sum of electronic and zero-point Energies -1420.071882 Eh
Sum of electronic and thermal Energies -1420.042941 Eh
Sum of electronic and thermal Enthalpies -1420.041997 Eh
Sum of electronic and thermal Free Energies -1420.138564 Eh

Spin

S^2

S**2 before annihilation = 0.7894

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.7972 -0.9453 -0.0459 1.2374

Quadrupole moment

XX YY ZZ XY XZ YZ
-187.2378 -195.1355 -160.0041 -0.1979 12.0072 15.2498

JOB |

Energies

Energy Value Units
SCF Done: -1421.74849495 Eh

Energy Value Units
HF -1421.748495 Eh

Spin

S^2

S**2 before annihilation = 0.7902

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.7797 -0.9121 -0.0970 1.2039

Quadrupole moment

XX YY ZZ XY XZ YZ
-188.2277 -195.8663 -162.2473 -0.2870 11.6656 15.0723

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