GENERAL INFO

Title: /68 68_tBuI_TS
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/475460
Program: Gaussian 16 ES64L-G16RevC.02
Author: Funes, Ignacio
Formula: C39H62BFIN2
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: -2053.81957452 Eh

Spin

S^2

S**2 before annihilation = 0.7546

Dipole moment (Debye)

Dipole moment

X Y Z Total
11.3879 -8.4104 -2.4741 14.3715

Quadrupole moment

XX YY ZZ XY XZ YZ
-296.6702 -282.6945 -283.0403 14.0065 -3.5326 -2.2396

JOB |

Energies

Energy Value Units
SCF Done: -2053.81957452 Eh
Zero-point correction 0.941990 Eh
Thermal correction to Energy 0.992887 Eh
Thermal correction to Enthalpy 0.993831 Eh
Thermal correction to Gibbs Free Energy 0.858394 Eh
Sum of electronic and zero-point Energies -2052.877584 Eh
Sum of electronic and thermal Energies -2052.826688 Eh
Sum of electronic and thermal Enthalpies -2052.825743 Eh
Sum of electronic and thermal Free Energies -2052.961181 Eh

Spin

S^2

S**2 before annihilation = 0.7546

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
11.3879 -8.4104 -2.4741 14.3715

Quadrupole moment

XX YY ZZ XY XZ YZ
-296.6702 -282.6946 -283.0403 14.0065 -3.5327 -2.2397

JOB |

Energies

Energy Value Units
SCF Done: -2055.70002313 Eh

Energy Value Units
HF -2055.7000231 Eh

Spin

S^2

S**2 before annihilation = 0.7548

Dipole moment (Debye)

Dipole moment

X Y Z Total
11.1552 -8.3791 -2.4342 14.1624

Quadrupole moment

XX YY ZZ XY XZ YZ
-298.6971 -285.8233 -285.0015 13.6074 -3.5093 -2.3019

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